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

C30H32N8O — CID 45486777

IUPAC(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@]1(C)CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C30H32N8O/c1-21(33-28-31-16-15-27(35-28)38-20-32-25-12-6-7-14-26(25)38)30(2)19-37(18-17-36(30)3)29(39)34-24-13-8-10-22-9-4-5-11-23(22)24/h4-16,20-21H,17-19H2,1-3H3,(H,34,39)(H,31,33,35)/t21-,30-/m0/s1
InChIKeyVNQWUKJBGRJFGB-JRPXNJEYSA-N
MW520.64 g/mol
LogP5.01
Rot. Bonds5

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

(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 45486777) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID45486777
Molecular FormulaC30H32N8O
Molecular Weight520.64 g/mol
Exact Mass520.27
IUPAC Name(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@]1(C)CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C30H32N8O/c1-21(33-28-31-16-15-27(35-28)38-20-32-25-12-6-7-14-26(25)38)30(2)19-37(18-17-36(30)3)29(39)34-24-13-8-10-22-9-4-5-11-23(22)24/h4-16,20-21H,17-19H2,1-3H3,(H,34,39)(H,31,33,35)/t21-,30-/m0/s1
InChIKeyVNQWUKJBGRJFGB-JRPXNJEYSA-N
XLogP5.01
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.01
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]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 45486777) is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-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]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide is C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@]1(C)CN(C(=O)Nc2cccc3ccccc23)CCN1C.
What is the InChIKey of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is VNQWUKJBGRJFGB-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H32N8O/c1-21(33-28-31-16-15-27(35-28)38-20-32-25-12-6-7-14-26(25)38)30(2)19-37(18-17-36(30)3)29(39)34-24-13-8-10-22-9-4-5-11-23(22)24/h4-16,20-21H,17-19H2,1-3H3,(H,34,39)(H,31,33,35)/t21-,30-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 5.01, 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]-3,4-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45486777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).