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

C34H32BrN9O — CID 20703611

IUPAC(3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-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)Nc2ccc(Br)c3ccccc23)CCN1C
InChIInChI=1S/C34H32BrN9O/c1-22(31-20-43(18-17-42(31)2)34(45)40-28-9-8-27(35)25-5-3-4-6-26(25)28)39-33-37-16-13-32(41-33)44-21-38-29-19-24(7-10-30(29)44)23-11-14-36-15-12-23/h3-16,19,21-22,31H,17-18,20H2,1-2H3,(H,40,45)(H,37,39,41)/t22-,31-/m0/s1
InChIKeyFNXZATFCPTUDOY-UGDMGKLASA-N
MW662.60 g/mol
LogP6.44
Rot. Bonds6

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

(3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 20703611) has the molecular formula C34H32BrN9O and a molecular weight of 662.60 g/mol. Its IUPAC name is (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
PubChem CID20703611
Molecular FormulaC34H32BrN9O
Molecular Weight662.60 g/mol
Exact Mass661.19
IUPAC Name(3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-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)Nc2ccc(Br)c3ccccc23)CCN1C
InChIInChI=1S/C34H32BrN9O/c1-22(31-20-43(18-17-42(31)2)34(45)40-28-9-8-27(35)25-5-3-4-6-26(25)28)39-33-37-16-13-32(41-33)44-21-38-29-19-24(7-10-30(29)44)23-11-14-36-15-12-23/h3-16,19,21-22,31H,17-18,20H2,1-2H3,(H,40,45)(H,37,39,41)/t22-,31-/m0/s1
InChIKeyFNXZATFCPTUDOY-UGDMGKLASA-N
XLogP6.44
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-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)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide (CID 20703611) is (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-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)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-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)Nc2ccc(Br)c3ccccc23)CCN1C.
What is the InChIKey of (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is FNXZATFCPTUDOY-UGDMGKLASA-N. The full InChI is InChI=1S/C34H32BrN9O/c1-22(31-20-43(18-17-42(31)2)34(45)40-28-9-8-27(35)25-5-3-4-6-26(25)28)39-33-37-16-13-32(41-33)44-21-38-29-19-24(7-10-30(29)44)23-11-14-36-15-12-23/h3-16,19,21-22,31H,17-18,20H2,1-2H3,(H,40,45)(H,37,39,41)/t22-,31-/m0/s1.
What are the key properties of (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
(3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 662.60 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromonaphthalen-1-yl)-4-methyl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 20703611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).