(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

C26H28F2N8O5S — CID 146289457

IUPAC(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
SMILESCOCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC(C)C(F)(F)C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C26H28F2N8O5S/c1-14-8-34(12-26(14,27)28)19-6-5-16(7-29-19)23-32-18(11-42-23)31-22(38)15(2)36-13-30-21-20(36)24(39)35(25(40)33(21)3)9-17(37)10-41-4/h5-7,11,13-15H,8-10,12H2,1-4H3,(H,31,38)/t14?,15-/m0/s1
InChIKeyHAWIHHFSJDJFFM-LOACHALJSA-N
MW602.62 g/mol
LogP1.92
Rot. Bonds9

About (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (PubChem CID 146289457) has the molecular formula C26H28F2N8O5S and a molecular weight of 602.62 g/mol. Its IUPAC name is (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
PubChem CID146289457
Molecular FormulaC26H28F2N8O5S
Molecular Weight602.62 g/mol
Exact Mass602.19
IUPAC Name(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
SMILESCOCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC(C)C(F)(F)C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C26H28F2N8O5S/c1-14-8-34(12-26(14,27)28)19-6-5-16(7-29-19)23-32-18(11-42-23)31-22(38)15(2)36-13-30-21-20(36)24(39)35(25(40)33(21)3)9-17(37)10-41-4/h5-7,11,13-15H,8-10,12H2,1-4H3,(H,31,38)/t14?,15-/m0/s1
InChIKeyHAWIHHFSJDJFFM-LOACHALJSA-N
XLogP1.92
TPSA146.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
US11168083, Example 19
CID 137465117
(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 139269448
2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 139269517
2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 139269522
2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 139269523
2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 139269524
(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
CID 139269535
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione
CID 134205589
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 46235734
N-[(3S,4S)-3-hydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 164636747
(R)-N-((3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methylthiazol-4-yl)piperidin-3-yl)-3-methyl-2-(2,2,2-trifluoroacetamido)butanamide
CID 171627879

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (CID 146289457) is (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC(C)C(F)(F)C4)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is HAWIHHFSJDJFFM-LOACHALJSA-N. The full InChI is InChI=1S/C26H28F2N8O5S/c1-14-8-34(12-26(14,27)28)19-6-5-16(7-29-19)23-32-18(11-42-23)31-22(38)15(2)36-13-30-21-20(36)24(39)35(25(40)33(21)3)9-17(37)10-41-4/h5-7,11,13-15H,8-10,12H2,1-4H3,(H,31,38)/t14?,15-/m0/s1.
What are the key properties of (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 602.62 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 146289457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).