2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline

C37H21N9 — CID 164779937

About 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline

2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline (PubChem CID 164779937) has the molecular formula C37H21N9 and a molecular weight of 591.64 g/mol. Its IUPAC name is 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline.

Molecular Properties

• Compound Name: 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline
• PubChem CID: 164779937
• Molecular Formula: C37H21N9
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline
• SMILES: c1ccc2c(c1)c1cccnc1n2-c1ccc2ccc3c(-c4ccncn4)nc(-n4c5ccccc5c5cccnc54)nc3c2n1
• InChI: InChI=1S/C37H21N9/c1-3-11-29-23(7-1)25-9-5-18-39-35(25)45(29)31-16-14-22-13-15-27-33(28-17-20-38-21-41-28)43-37(44-34(27)32(22)42-31)46-30-12-4-2-8-24(30)26-10-6-19-40-36(26)46/h1-21H
• InChIKey: WHDFMKXTPWAMGX-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 100.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline?

The IUPAC name of 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline (CID 164779937) is 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline.

What is the SMILES notation for 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline?

The canonical SMILES for 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline is c1ccc2c(c1)c1cccnc1n2-c1ccc2ccc3c(-c4ccncn4)nc(-n4c5ccccc5c5cccnc54)nc3c2n1.

What is the InChIKey of 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline?

The InChIKey is WHDFMKXTPWAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N9/c1-3-11-29-23(7-1)25-9-5-18-39-35(25)45(29)31-16-14-22-13-15-27-33(28-17-20-38-21-41-28)43-37(44-34(27)32(22)42-31)46-30-12-4-2-8-24(30)26-10-6-19-40-36(26)46/h1-21H.

What are the key properties of 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline?

2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline has a molecular weight of 591.64 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-bis(pyrido[2,3-b]indol-9-yl)-4-pyrimidin-4-ylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 164779937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).