(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide

C34H33N9O — CID 44555415

IUPAC(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C34H33N9O/c1-23(31-21-42(19-18-41(31)2)34(44)39-28-9-5-7-25-6-3-4-8-27(25)28)38-33-36-17-14-32(40-33)43-22-37-29-20-26(10-11-30(29)43)24-12-15-35-16-13-24/h3-17,20,22-23,31H,18-19,21H2,1-2H3,(H,39,44)(H,36,38,40)/t23-,31-/m0/s1
InChIKeyJPBMZZADZDNNLM-FWUCURJTSA-N
MW583.70 g/mol
LogP5.68
Rot. Bonds6

About (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide

(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 44555415) has the molecular formula C34H33N9O and a molecular weight of 583.70 g/mol. Its IUPAC name is (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
PubChem CID44555415
Molecular FormulaC34H33N9O
Molecular Weight583.70 g/mol
Exact Mass583.28
IUPAC Name(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C34H33N9O/c1-23(31-21-42(19-18-41(31)2)34(44)39-28-9-5-7-25-6-3-4-8-27(25)28)38-33-36-17-14-32(40-33)43-22-37-29-20-26(10-11-30(29)43)24-12-15-35-16-13-24/h3-17,20,22-23,31H,18-19,21H2,1-2H3,(H,39,44)(H,36,38,40)/t23-,31-/m0/s1
InChIKeyJPBMZZADZDNNLM-FWUCURJTSA-N
XLogP5.68
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of (3S)-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 44555415) is (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide is C[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C.
What is the InChIKey of (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is JPBMZZADZDNNLM-FWUCURJTSA-N. The full InChI is InChI=1S/C34H33N9O/c1-23(31-21-42(19-18-41(31)2)34(44)39-28-9-5-7-25-6-3-4-8-27(25)28)38-33-36-17-14-32(40-33)43-22-37-29-20-26(10-11-30(29)43)24-12-15-35-16-13-24/h3-17,20,22-23,31H,18-19,21H2,1-2H3,(H,39,44)(H,36,38,40)/t23-,31-/m0/s1.
What are the key properties of (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 44555415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).