5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

C28H30BrN9 — CID 57138523

About 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 57138523) has the molecular formula C28H30BrN9 and a molecular weight of 572.52 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 57138523
• Molecular Formula: C28H30BrN9
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.18
• IUPAC Name: 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: [H]/N=C1\CC(C2CNCCN2C)CCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
• InChI: InChI=1S/C28H30BrN9/c1-37-10-8-32-15-23(37)18-7-9-38(24(30)12-18)25-6-5-19(14-33-25)22-13-21(17-3-2-4-20(29)11-17)26-27(31)34-16-35-28(26)36-22/h2-6,11,13-14,16,18,23,30,32H,7-10,12,15H2,1H3,(H2,31,34,35,36)/b30-24+
• InChIKey: AQBGYZGSNOTPFA-BGABXYSRSA-N
• XLogP: 4.20
• TPSA: 119.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (CID 57138523) is 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is [H]/N=C1\CC(C2CNCCN2C)CCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1.

What is the InChIKey of 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is AQBGYZGSNOTPFA-BGABXYSRSA-N. The full InChI is InChI=1S/C28H30BrN9/c1-37-10-8-32-15-23(37)18-7-9-38(24(30)12-18)25-6-5-19(14-33-25)22-13-21(17-3-2-4-20(29)11-17)26-27(31)34-16-35-28(26)36-22/h2-6,11,13-14,16,18,23,30,32H,7-10,12,15H2,1H3,(H2,31,34,35,36)/b30-24+.

What are the key properties of 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 572.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-7-[6-[2-imino-4-(1-methylpiperazin-2-yl)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 57138523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).