(3R)-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 59973382

About (3R)-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

(3R)-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 59973382) has the molecular formula C34H32BrN9O and a molecular weight of 662.60 g/mol. Its IUPAC name is (3R)-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: (3R)-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: 59973382
• Molecular Formula: C34H32BrN9O
• Molecular Weight: 662.60 g/mol
• Exact Mass: 661.19
• IUPAC Name: (3R)-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
• SMILES: C[C@H](Nc1nccc(-n2cnc3cc(-c4ccncc4)ccc32)n1)[C@H]1CN(C(=O)Nc2ccc(Br)c3ccccc23)CCN1C
• InChI: 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
• InChIKey: FNXZATFCPTUDOY-WKRVVKTRSA-N
• XLogP: 6.44
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.60
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-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 (3R)-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 59973382) is (3R)-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 (3R)-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 (3R)-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 (3R)-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-WKRVVKTRSA-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 (3R)-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?

(3R)-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 (3R)-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 59973382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).