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

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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).