4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine

C28H32FN9O3 — CID 178090152

About 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine

4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine (PubChem CID 178090152) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
• PubChem CID: 178090152
• Molecular Formula: C28H32FN9O3
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.26
• IUPAC Name: 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
• SMILES: COc1cc(N2CC[C@H](N3CCN(C)CC3)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2nc3cc(F)ccc3n2C)n1
• InChI: InChI=1S/C28H32FN9O3/c1-34-10-12-36(13-11-34)19-7-9-37(17-19)24-16-26(41-3)22(15-25(24)38(39)40)33-28-30-8-6-20(32-28)27-31-21-14-18(29)4-5-23(21)35(27)2/h4-6,8,14-16,19H,7,9-13,17H2,1-3H3,(H,30,32,33)/t19-/m0/s1
• InChIKey: VNZORXJFBQZHRX-IBGZPJMESA-N
• XLogP: 3.66
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?

The IUPAC name of 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine (CID 178090152) is 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine is COc1cc(N2CC[C@H](N3CCN(C)CC3)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2nc3cc(F)ccc3n2C)n1.

What is the InChIKey of 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?

The InChIKey is VNZORXJFBQZHRX-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32FN9O3/c1-34-10-12-36(13-11-34)19-7-9-37(17-19)24-16-26(41-3)22(15-25(24)38(39)40)33-28-30-8-6-20(32-28)27-31-21-14-18(29)4-5-23(21)35(27)2/h4-6,8,14-16,19H,7,9-13,17H2,1-3H3,(H,30,32,33)/t19-/m0/s1.

What are the key properties of 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?

4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine has a molecular weight of 561.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine is sourced from PubChem (CID 178090152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).