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

C29H30N8O — CID 59973375

IUPAC(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)/t20-,26+/m0/s1
InChIKeyILJKDVPFNDEJBF-RXFWQSSRSA-N
MW506.61 g/mol
LogP4.62
Rot. Bonds5

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

(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 59973375) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID59973375
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)/t20-,26+/m0/s1
InChIKeyILJKDVPFNDEJBF-RXFWQSSRSA-N
XLogP4.62
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 59973373
(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 59973376
4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 18354427
N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide
CID 20712014
tert-butyl N-[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]carbamate
CID 70127239
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20712003
1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 70248883
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 18332601
propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 18332623
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-(1H-indol-5-yl)piperidine-1-carboxamide
CID 18332642
ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate
CID 18332624
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]naphthalene-1-carboxamide
CID 59924831

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 59973375) is (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide is C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C.
What is the InChIKey of (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is ILJKDVPFNDEJBF-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)/t20-,26+/m0/s1.
What are the key properties of (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
(3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59973375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).