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

C29H30N8O — CID 45486775

IUPAC(3S)-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-FNZWTVRRSA-N
MW506.61 g/mol
LogP4.62
Rot. Bonds5

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

(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 45486775) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID45486775
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name(3S)-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-FNZWTVRRSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 45486775) is (3S)-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 (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-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 (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is ILJKDVPFNDEJBF-FNZWTVRRSA-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 (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
(3S)-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 (3S)-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 45486775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).