N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide

C72H80N24O5S2 — CID 158089143

IUPACN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(=O)N[C@@H]1CCN(c2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC[C@@H](NS(C)(=O)=O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CNS(C)(=O)=O)(C4)C5)n3)c2)cn1
InChIInChI=1S/C25H28N8O2S.C24H26N8O.C23H26N8O2S/c1-32-11-19(8-27-32)17-5-4-6-18(7-17)22-26-10-21(20-9-28-33(2)12-20)23(30-22)31-25-13-24(14-25,15-25)16-29-36(3,34)35;1-16(33)28-21-7-8-32(15-21)24-22(20-11-27-31(3)14-20)12-25-23(29-24)18-6-4-5-17(9-18)19-10-26-30(2)13-19;1-29-13-18(10-25-29)16-5-4-6-17(9-16)22-24-12-21(19-11-26-30(2)14-19)23(27-22)31-8-7-20(15-31)28-34(3,32)33/h4-12,29H,13-16H2,1-3H3,(H,26,30,31);4-6,9-14,21H,7-8,15H2,1-3H3,(H,28,33);4-6,9-14,20,28H,7-8,15H2,1-3H3/t;21-;20-/m.11/s1
InChIKeyFNWODQLZJILYID-WLIHERIISA-N
MW1425.73 g/mol
LogP7.56
Rot. Bonds19

About N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide

N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 158089143) has the molecular formula C72H80N24O5S2 and a molecular weight of 1425.73 g/mol. Its IUPAC name is N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID158089143
Molecular FormulaC72H80N24O5S2
Molecular Weight1425.73 g/mol
Exact Mass1424.62
IUPAC NameN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(=O)N[C@@H]1CCN(c2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC[C@@H](NS(C)(=O)=O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CNS(C)(=O)=O)(C4)C5)n3)c2)cn1
InChIInChI=1S/C25H28N8O2S.C24H26N8O.C23H26N8O2S/c1-32-11-19(8-27-32)17-5-4-6-18(7-17)22-26-10-21(20-9-28-33(2)12-20)23(30-22)31-25-13-24(14-25,15-25)16-29-36(3,34)35;1-16(33)28-21-7-8-32(15-21)24-22(20-11-27-31(3)14-20)12-25-23(29-24)18-6-4-5-17(9-18)19-10-26-30(2)13-19;1-29-13-18(10-25-29)16-5-4-6-17(9-16)22-24-12-21(19-11-26-30(2)14-19)23(27-22)31-8-7-20(15-31)28-34(3,32)33/h4-12,29H,13-16H2,1-3H3,(H,26,30,31);4-6,9-14,21H,7-8,15H2,1-3H3,(H,28,33);4-6,9-14,20,28H,7-8,15H2,1-3H3/t;21-;20-/m.11/s1
InChIKeyFNWODQLZJILYID-WLIHERIISA-N
XLogP7.56
TPSA324.21 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.73
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide (CID 158089143) is N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide is CC(=O)N[C@@H]1CCN(c2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC[C@@H](NS(C)(=O)=O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CNS(C)(=O)=O)(C4)C5)n3)c2)cn1.
What is the InChIKey of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is FNWODQLZJILYID-WLIHERIISA-N. The full InChI is InChI=1S/C25H28N8O2S.C24H26N8O.C23H26N8O2S/c1-32-11-19(8-27-32)17-5-4-6-18(7-17)22-26-10-21(20-9-28-33(2)12-20)23(30-22)31-25-13-24(14-25,15-25)16-29-36(3,34)35;1-16(33)28-21-7-8-32(15-21)24-22(20-11-27-31(3)14-20)12-25-23(29-24)18-6-4-5-17(9-18)19-10-26-30(2)13-19;1-29-13-18(10-25-29)16-5-4-6-17(9-16)22-24-12-21(19-11-26-30(2)14-19)23(27-22)31-8-7-20(15-31)28-34(3,32)33/h4-12,29H,13-16H2,1-3H3,(H,26,30,31);4-6,9-14,21H,7-8,15H2,1-3H3,(H,28,33);4-6,9-14,20,28H,7-8,15H2,1-3H3/t;21-;20-/m.11/s1.
What are the key properties of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide?
N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 1425.73 g/mol, XLogP of 7.56, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 158089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).