1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide

C22H24ClN7O — CID 40900686

IUPAC1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide
SMILESC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(c2nc(Cl)nc3nc[nH]c23)CC1
InChIInChI=1S/C22H24ClN7O/c1-13(10-15-11-24-17-5-3-2-4-16(15)17)27-21(31)14-6-8-30(9-7-14)20-18-19(26-12-25-18)28-22(23)29-20/h2-5,11-14,24H,6-10H2,1H3,(H,27,31)(H,25,26,28,29)/t13-/m0/s1
InChIKeyIKCQRWNKLCRTFL-ZDUSSCGKSA-N
MW437.94 g/mol
LogP3.45
Rot. Bonds5

About 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide

1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide (PubChem CID 40900686) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide
PubChem CID40900686
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide
SMILESC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(c2nc(Cl)nc3nc[nH]c23)CC1
InChIInChI=1S/C22H24ClN7O/c1-13(10-15-11-24-17-5-3-2-4-16(15)17)27-21(31)14-6-8-30(9-7-14)20-18-19(26-12-25-18)28-22(23)29-20/h2-5,11-14,24H,6-10H2,1H3,(H,27,31)(H,25,26,28,29)/t13-/m0/s1
InChIKeyIKCQRWNKLCRTFL-ZDUSSCGKSA-N
XLogP3.45
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40826525
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
4-N-butan-2-yl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145446
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-7-carboxamide
CID 155961326
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
CID 55938302
N-[(2S)-1-(2-methylphenyl)propan-2-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 94618620
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
(3R)-1-(2-chloro-7H-purin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 40920875
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide (CID 40900686) is 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide is C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(c2nc(Cl)nc3nc[nH]c23)CC1.
What is the InChIKey of 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide?
The InChIKey is IKCQRWNKLCRTFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-13(10-15-11-24-17-5-3-2-4-16(15)17)27-21(31)14-6-8-30(9-7-14)20-18-19(26-12-25-18)28-22(23)29-20/h2-5,11-14,24H,6-10H2,1H3,(H,27,31)(H,25,26,28,29)/t13-/m0/s1.
What are the key properties of 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide?
1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide has a molecular weight of 437.94 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 40900686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).