(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide

C29H29N7O — CID 45486792

IUPAC(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)/t20-,22-/m0/s1
InChIKeyPAKITLSAGWEJME-UNMCSNQZSA-N
MW491.60 g/mol
LogP5.71
Rot. Bonds5

About (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide

(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide (PubChem CID 45486792) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide
PubChem CID45486792
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)/t20-,22-/m0/s1
InChIKeyPAKITLSAGWEJME-UNMCSNQZSA-N
XLogP5.71
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide (CID 45486792) is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide is C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1.
What is the InChIKey of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide?
The InChIKey is PAKITLSAGWEJME-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)/t20-,22-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide?
(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 45486792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).