N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine

C29H31F2N5O3S — CID 167602403

About N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine

N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine (PubChem CID 167602403) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine
• PubChem CID: 167602403
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine
• SMILES: C=S(=O)(Nc1cc(-c2cc(OCC3CCN(C)CC3)c3ncnc(C)c3c2)cnc1OC)c1ccc(F)cc1F
• InChI: InChI=1S/C29H31F2N5O3S/c1-18-23-11-20(13-26(28(23)34-17-33-18)39-16-19-7-9-36(2)10-8-19)21-12-25(29(38-3)32-15-21)35-40(4,37)27-6-5-22(30)14-24(27)31/h5-6,11-15,17,19H,4,7-10,16H2,1-3H3,(H,35,37)
• InChIKey: GTEINGQRZVBBES-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine?

The IUPAC name of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine (CID 167602403) is N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine.

What is the SMILES notation for N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine?

The canonical SMILES for N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine is C=S(=O)(Nc1cc(-c2cc(OCC3CCN(C)CC3)c3ncnc(C)c3c2)cnc1OC)c1ccc(F)cc1F.

What is the InChIKey of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine?

The InChIKey is GTEINGQRZVBBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-18-23-11-20(13-26(28(23)34-17-33-18)39-16-19-7-9-36(2)10-8-19)21-12-25(29(38-3)32-15-21)35-40(4,37)27-6-5-22(30)14-24(27)31/h5-6,11-15,17,19H,4,7-10,16H2,1-3H3,(H,35,37).

What are the key properties of N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine?

N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine has a molecular weight of 567.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine is sourced from PubChem (CID 167602403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).