N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)

C144H141F4N59O21 — CID 159871809

IUPACN-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(C)c3)n2)n(C)c1=O.CC(C(=O)Nc1ccnc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cncc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H22F2N10O3.C24H22F2N10O4.2C24H25N11O3.C24H23N9O4.C23H24N8O4/c1-14(21(38)34-17-7-9-29-19(33-17)15-10-30-23(31-11-15)25(2,26)27)37-13-32-20-18(37)22(39)36(24(40)35(20)3)12-16-6-4-5-8-28-16;1-12-5-14(6-28-20(12)24(3,25)26)15-7-27-8-16(31-15)32-17(37)9-35-11-29-21-19(35)22(38)36(23(39)34(21)4)10-18-30-13(2)33-40-18;2*1-14-6-5-9-33(14)23-27-10-16(11-28-23)19-26-8-7-17(30-19)31-21(36)15(2)34-13-29-20-18(34)22(37)35(12-25-3)24(38)32(20)4;1-13-8-16(9-25-14(13)2)17-6-5-7-18(28-17)29-19(34)10-32-12-26-22-21(32)23(35)33(24(36)31(22)4)11-20-27-15(3)30-37-20;1-12-6-16(7-25-14(12)3)17-8-24-9-18(27-17)28-21(33)15(4)31-11-26-20-19(31)22(34)30(10-13(2)32)23(35)29(20)5/h4-11,13-14H,12H2,1-3H3,(H,29,33,34,38);5-8,11H,9-10H2,1-4H3,(H,31,32,37);2*7-8,10-11,13-15H,5-6,9,12H2,1-2,4H3,(H,26,30,31,36);5-9,12H,10-11H2,1-4H3,(H,28,29,34);6-9,11,15H,10H2,1-5H3,(H,27,28,33)/t;;2*14-,15-;;15-/m..00.0/s1
InChIKeyNSLGNIBHFPYQCI-MZQIKEGBSA-N
MW3110.10 g/mol
LogP8.37
Rot. Bonds38

About N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)

N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide) (PubChem CID 159871809) has the molecular formula C144H141F4N59O21 and a molecular weight of 3110.10 g/mol. Its IUPAC name is N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide).

Molecular Properties

Compound NameN-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)
PubChem CID159871809
Molecular FormulaC144H141F4N59O21
Molecular Weight3110.10 g/mol
Exact Mass3108.17
IUPAC NameN-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(C)c3)n2)n(C)c1=O.CC(C(=O)Nc1ccnc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cncc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H22F2N10O3.C24H22F2N10O4.2C24H25N11O3.C24H23N9O4.C23H24N8O4/c1-14(21(38)34-17-7-9-29-19(33-17)15-10-30-23(31-11-15)25(2,26)27)37-13-32-20-18(37)22(39)36(24(40)35(20)3)12-16-6-4-5-8-28-16;1-12-5-14(6-28-20(12)24(3,25)26)15-7-27-8-16(31-15)32-17(37)9-35-11-29-21-19(35)22(38)36(23(39)34(21)4)10-18-30-13(2)33-40-18;2*1-14-6-5-9-33(14)23-27-10-16(11-28-23)19-26-8-7-17(30-19)31-21(36)15(2)34-13-29-20-18(34)22(37)35(12-25-3)24(38)32(20)4;1-13-8-16(9-25-14(13)2)17-6-5-7-18(28-17)29-19(34)10-32-12-26-22-21(32)23(35)33(24(36)31(22)4)11-20-27-15(3)30-37-20;1-12-6-16(7-25-14(12)3)17-8-24-9-18(27-17)28-21(33)15(4)31-11-26-20-19(31)22(34)30(10-13(2)32)23(35)29(20)5/h4-11,13-14H,12H2,1-3H3,(H,29,33,34,38);5-8,11H,9-10H2,1-4H3,(H,31,32,37);2*7-8,10-11,13-15H,5-6,9,12H2,1-2,4H3,(H,26,30,31,36);5-9,12H,10-11H2,1-4H3,(H,28,29,34);6-9,11,15H,10H2,1-5H3,(H,27,28,33)/t;;2*14-,15-;;15-/m..00.0/s1
InChIKeyNSLGNIBHFPYQCI-MZQIKEGBSA-N
XLogP8.37
TPSA926.32 Ų
H-Bond Donors6
H-Bond Acceptors72
Rotatable Bonds38
Heavy Atoms228
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003110.10
LogP ≤ 58.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)?
The IUPAC name of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide) (CID 159871809) is N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide).
What is the SMILES notation for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)?
The canonical SMILES for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide) is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(C)c3)n2)n(C)c1=O.CC(C(=O)Nc1ccnc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cncc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CCC[C@@H]4C)nc3)n2)n(C)c1=O.
What is the InChIKey of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)?
The InChIKey is NSLGNIBHFPYQCI-MZQIKEGBSA-N. The full InChI is InChI=1S/C25H22F2N10O3.C24H22F2N10O4.2C24H25N11O3.C24H23N9O4.C23H24N8O4/c1-14(21(38)34-17-7-9-29-19(33-17)15-10-30-23(31-11-15)25(2,26)27)37-13-32-20-18(37)22(39)36(24(40)35(20)3)12-16-6-4-5-8-28-16;1-12-5-14(6-28-20(12)24(3,25)26)15-7-27-8-16(31-15)32-17(37)9-35-11-29-21-19(35)22(38)36(23(39)34(21)4)10-18-30-13(2)33-40-18;2*1-14-6-5-9-33(14)23-27-10-16(11-28-23)19-26-8-7-17(30-19)31-21(36)15(2)34-13-29-20-18(34)22(37)35(12-25-3)24(38)32(20)4;1-13-8-16(9-25-14(13)2)17-6-5-7-18(28-17)29-19(34)10-32-12-26-22-21(32)23(35)33(24(36)31(22)4)11-20-27-15(3)30-37-20;1-12-6-16(7-25-14(12)3)17-8-24-9-18(27-17)28-21(33)15(4)31-11-26-20-19(31)22(34)30(10-13(2)32)23(35)29(20)5/h4-11,13-14H,12H2,1-3H3,(H,29,33,34,38);5-8,11H,9-10H2,1-4H3,(H,31,32,37);2*7-8,10-11,13-15H,5-6,9,12H2,1-2,4H3,(H,26,30,31,36);5-9,12H,10-11H2,1-4H3,(H,28,29,34);6-9,11,15H,10H2,1-5H3,(H,27,28,33)/t;;2*14-,15-;;15-/m..00.0/s1.
What are the key properties of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)?
N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide) has a molecular weight of 3110.10 g/mol, XLogP of 8.37, 38 rotatable bonds, 6 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide) is sourced from PubChem (CID 159871809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).