(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C20H20ClN5O2S — CID 145401941

IUPAC(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccsc12
InChIInChI=1S/C20H20ClN5O2S/c1-20(2,3)14(7-15(27)28)25-19-16-13(4-5-29-16)24-18(26-19)12-9-23-17-11(12)6-10(21)8-22-17/h4-6,8-9,14H,7H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
InChIKeyRICBOOGFNFPJJW-CQSZACIVSA-N
MW429.93 g/mol
LogP5.19
Rot. Bonds5

About (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 145401941) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID145401941
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccsc12
InChIInChI=1S/C20H20ClN5O2S/c1-20(2,3)14(7-15(27)28)25-19-16-13(4-5-29-16)24-18(26-19)12-9-23-17-11(12)6-10(21)8-22-17/h4-6,8-9,14H,7H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
InChIKeyRICBOOGFNFPJJW-CQSZACIVSA-N
XLogP5.19
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid with MolForge

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Related Compounds

(3R)-3-amino-4,4-dimethylpentanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 159338904
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen
CID 159430178
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159276027
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 145401977
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-propan-2-ylpropanamide
CID 59422105
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide
CID 59422282
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide
CID 59422197
3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane
CID 161425836
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;molecular hydrogen
CID 158559639
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide
CID 59422112

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 145401941) is (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccsc12.
What is the InChIKey of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is RICBOOGFNFPJJW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-20(2,3)14(7-15(27)28)25-19-16-13(4-5-29-16)24-18(26-19)12-9-23-17-11(12)6-10(21)8-22-17/h4-6,8-9,14H,7H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 429.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 145401941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).