2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C25H37F2N5O2S — CID 163791606

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163791606) has the molecular formula C25H37F2N5O2S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 163791606
• Molecular Formula: C25H37F2N5O2S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NCSC(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C25H37F2N5O2S/c1-18(2)35-17-28-23-19-15-21(33-3)22(34-14-6-11-31-9-4-5-10-31)16-20(19)29-24(30-23)32-12-7-25(26,27)8-13-32/h15-16,18H,4-14,17H2,1-3H3,(H,28,29,30)
• InChIKey: BYBHNMOIPHWVPI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163791606) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NCSC(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is BYBHNMOIPHWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N5O2S/c1-18(2)35-17-28-23-19-15-21(33-3)22(34-14-6-11-31-9-4-5-10-31)16-20(19)29-24(30-23)32-12-7-25(26,27)8-13-32/h15-16,18H,4-14,17H2,1-3H3,(H,28,29,30).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 509.67 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163791606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).