6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen

C20H21ClN4 — CID 159000986

IUPAC6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen
SMILESC[C@@H](Nc1cccc(-c2c[nH]c3ncc(Cl)cc23)n1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C20H17ClN4.2H2/c1-13(14-6-3-2-4-7-14)24-19-9-5-8-18(25-19)17-12-23-20-16(17)10-15(21)11-22-20;;/h2-13H,1H3,(H,22,23)(H,24,25);2*1H/t13-;;/m1../s1
InChIKeyJRIGKUSMLXEJMZ-FFXKMJQXSA-N
MW352.87 g/mol
LogP5.94
Rot. Bonds4

About 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen

6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen (PubChem CID 159000986) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen
PubChem CID159000986
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen
SMILESC[C@@H](Nc1cccc(-c2c[nH]c3ncc(Cl)cc23)n1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C20H17ClN4.2H2/c1-13(14-6-3-2-4-7-14)24-19-9-5-8-18(25-19)17-12-23-20-16(17)10-15(21)11-22-20;;/h2-13H,1H3,(H,22,23)(H,24,25);2*1H/t13-;;/m1../s1
InChIKeyJRIGKUSMLXEJMZ-FFXKMJQXSA-N
XLogP5.94
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
CID 11559269
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen
CID 158111084
N-benzyl-6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 11522531
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen
CID 161374382
(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide
CID 89405055
(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
6-(3-chloro-4-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrazin-2-amine
CID 58717096
(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 71253229
3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 11587926
5-chloro-N-[(1S)-1-phenylethyl]pyrazin-2-amine
CID 142671286
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine
CID 71267221
(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide
CID 71253205

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen?
The IUPAC name of 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen (CID 159000986) is 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen?
The canonical SMILES for 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen is C[C@@H](Nc1cccc(-c2c[nH]c3ncc(Cl)cc23)n1)c1ccccc1.[H][H].[H][H].
What is the InChIKey of 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen?
The InChIKey is JRIGKUSMLXEJMZ-FFXKMJQXSA-N. The full InChI is InChI=1S/C20H17ClN4.2H2/c1-13(14-6-3-2-4-7-14)24-19-9-5-8-18(25-19)17-12-23-20-16(17)10-15(21)11-22-20;;/h2-13H,1H3,(H,22,23)(H,24,25);2*1H/t13-;;/m1../s1.
What are the key properties of 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen?
6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen has a molecular weight of 352.87 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 159000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).