5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine

C30H37F2N7O — CID 123608836

About 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine

5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 123608836) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
• PubChem CID: 123608836
• Molecular Formula: C30H37F2N7O
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine
• SMILES: CCCCCNc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N(C)C4CCN(C)CC4)ncc32)c1F
• InChI: InChI=1S/C30H37F2N7O/c1-5-6-7-12-34-25-9-8-24(31)29(27(25)32)39-19-23(20-15-22(40-4)17-33-16-20)28-26(39)18-35-30(36-28)38(3)21-10-13-37(2)14-11-21/h8-9,15-19,21,34H,5-7,10-14H2,1-4H3
• InChIKey: DWLHSAOVHXLUQP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?

The IUPAC name of 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 123608836) is 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is CCCCCNc1ccc(F)c(-n2cc(-c3cncc(OC)c3)c3nc(N(C)C4CCN(C)CC4)ncc32)c1F.

What is the InChIKey of 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?

The InChIKey is DWLHSAOVHXLUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-5-6-7-12-34-25-9-8-24(31)29(27(25)32)39-19-23(20-15-22(40-4)17-33-16-20)28-26(39)18-35-30(36-28)38(3)21-10-13-37(2)14-11-21/h8-9,15-19,21,34H,5-7,10-14H2,1-4H3.

What are the key properties of 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine?

5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 549.67 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-3-(pentylamino)phenyl]-7-(5-methoxy-3-pyridinyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 123608836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).