6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde

C45H33ClN8O4 — CID 157169301

About 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde

6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde (PubChem CID 157169301) has the molecular formula C45H33ClN8O4 and a molecular weight of 785.26 g/mol. Its IUPAC name is 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde
• PubChem CID: 157169301
• Molecular Formula: C45H33ClN8O4
• Molecular Weight: 785.26 g/mol
• Exact Mass: 784.23
• IUPAC Name: 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde
• SMILES: Clc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cn1.O=Cc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
• InChI: InChI=1S/C25H18N4O3.C20H15ClN4O/c30-14-20-10-11-24(32-20)22-12-21-23(13-26-22)27-16-28-25(21)29-18-6-8-19(9-7-18)31-15-17-4-2-1-3-5-17;21-19-10-17-18(11-22-19)23-13-24-20(17)25-15-6-8-16(9-7-15)26-12-14-4-2-1-3-5-14/h1-14,16H,15H2,(H,27,28,29);1-11,13H,12H2,(H,23,24,25)
• InChIKey: ANGQERMKLJURJG-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 150.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.26
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

The IUPAC name of 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde (CID 157169301) is 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde.

What is the SMILES notation for 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

The canonical SMILES for 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde is Clc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cn1.O=Cc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1.

What is the InChIKey of 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

The InChIKey is ANGQERMKLJURJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3.C20H15ClN4O/c30-14-20-10-11-24(32-20)22-12-21-23(13-26-22)27-16-28-25(21)29-18-6-8-19(9-7-18)31-15-17-4-2-1-3-5-17;21-19-10-17-18(11-22-19)23-13-24-20(17)25-15-6-8-16(9-7-15)26-12-14-4-2-1-3-5-14/h1-14,16H,15H2,(H,27,28,29);1-11,13H,12H2,(H,23,24,25).

What are the key properties of 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde has a molecular weight of 785.26 g/mol, XLogP of 10.42, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde is sourced from PubChem (CID 157169301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).