2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide

C16H17ClN6O — CID 118000512

IUPAC2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)(C)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C16H17ClN6O/c1-16(2,15(24)18-3)23-12-4-5-19-14(22-12)11-8-21-13-10(11)6-9(17)7-20-13/h4-8H,1-3H3,(H,18,24)(H,20,21)(H,19,22,23)
InChIKeyJMIPLULJWRGHJX-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.61
Rot. Bonds4

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide (PubChem CID 118000512) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
PubChem CID118000512
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)(C)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C16H17ClN6O/c1-16(2,15(24)18-3)23-12-4-5-19-14(22-12)11-8-21-13-10(11)6-9(17)7-20-13/h4-8H,1-3H3,(H,18,24)(H,20,21)(H,19,22,23)
InChIKeyJMIPLULJWRGHJX-UHFFFAOYSA-N
XLogP2.61
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide (CID 118000512) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide is CNC(=O)C(C)(C)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide?
The InChIKey is JMIPLULJWRGHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-16(2,15(24)18-3)23-12-4-5-19-14(22-12)11-8-21-13-10(11)6-9(17)7-20-13/h4-8H,1-3H3,(H,18,24)(H,20,21)(H,19,22,23).
What are the key properties of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide?
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide has a molecular weight of 344.81 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide is sourced from PubChem (CID 118000512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).