1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C30H30N8O — CID 169133180

About 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169133180) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 169133180
• Molecular Formula: C30H30N8O
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.25
• IUPAC Name: 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2cc3c(Nc4ccc(Cc5ccc6c(c5)ncn6C)c(C)c4)ncnc3cn2)CC1
• InChI: InChI=1S/C30H30N8O/c1-4-29(39)38-11-9-37(10-12-38)28-16-24-26(17-31-28)32-18-33-30(24)35-23-7-6-22(20(2)13-23)14-21-5-8-27-25(15-21)34-19-36(27)3/h4-8,13,15-19H,1,9-12,14H2,2-3H3,(H,32,33,35)
• InChIKey: ZSQYPOPVPDBBNS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 169133180) is 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cc3c(Nc4ccc(Cc5ccc6c(c5)ncn6C)c(C)c4)ncnc3cn2)CC1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZSQYPOPVPDBBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O/c1-4-29(39)38-11-9-37(10-12-38)28-16-24-26(17-31-28)32-18-33-30(24)35-23-7-6-22(20(2)13-23)14-21-5-8-27-25(15-21)34-19-36(27)3/h4-8,13,15-19H,1,9-12,14H2,2-3H3,(H,32,33,35).

What are the key properties of 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 518.63 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169133180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).