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

C28H30BrN9 — CID 70299142

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

5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 70299142) has the molecular formula C28H30BrN9 and a molecular weight of 572.52 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 70299142
• Molecular Formula: C28H30BrN9
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.18
• IUPAC Name: 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: CN1CCNCC1N=C1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)CC1
• InChI: InChI=1S/C28H30BrN9/c1-37-12-9-31-16-25(37)35-21-7-10-38(11-8-21)24-6-5-19(15-32-24)23-14-22(18-3-2-4-20(29)13-18)26-27(30)33-17-34-28(26)36-23/h2-6,13-15,17,25,31H,7-12,16H2,1H3,(H2,30,33,34,36)
• InChIKey: BHBFQPXFAUAEJJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 108.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine (CID 70299142) is 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is CN1CCNCC1N=C1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)CC1.

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

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

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

5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 572.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70299142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).