2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine

C21H24ClFN6O2S — CID 67285168

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine
SMILESO=S(=O)(CC1CCCC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H24ClFN6O2S/c22-14-7-16-17(9-25-19(16)24-8-14)20-26-10-18(23)21(28-20)27-15-5-6-29(11-15)32(30,31)12-13-3-1-2-4-13/h7-10,13,15H,1-6,11-12H2,(H,24,25)(H,26,27,28)/t15-/m0/s1
InChIKeyQWJPEGDNGSBKBQ-HNNXBMFYSA-N
MW478.98 g/mol
LogP3.82
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 67285168) has the molecular formula C21H24ClFN6O2S and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID67285168
Molecular FormulaC21H24ClFN6O2S
Molecular Weight478.98 g/mol
Exact Mass478.14
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine
SMILESO=S(=O)(CC1CCCC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H24ClFN6O2S/c22-14-7-16-17(9-25-19(16)24-8-14)20-26-10-18(23)21(28-20)27-15-5-6-29(11-15)32(30,31)12-13-3-1-2-4-13/h7-10,13,15H,1-6,11-12H2,(H,24,25)(H,26,27,28)/t15-/m0/s1
InChIKeyQWJPEGDNGSBKBQ-HNNXBMFYSA-N
XLogP3.82
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine 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-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine (CID 67285168) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine is O=S(=O)(CC1CCCC1)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is QWJPEGDNGSBKBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2S/c22-14-7-16-17(9-25-19(16)24-8-14)20-26-10-18(23)21(28-20)27-15-5-6-29(11-15)32(30,31)12-13-3-1-2-4-13/h7-10,13,15H,1-6,11-12H2,(H,24,25)(H,26,27,28)/t15-/m0/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 478.98 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-1-(cyclopentylmethylsulfonyl)pyrrolidin-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 67285168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).