N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

C29H29ClFN5O4S — CID 68873773

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 68873773) has the molecular formula C29H29ClFN5O4S and a molecular weight of 598.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 68873773
• Molecular Formula: C29H29ClFN5O4S
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CS(=O)(=O)CCNCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)CC=CO1
• InChI: InChI=1S/C29H29ClFN5O4S/c1-41(37,38)13-11-32-10-9-29(8-3-12-40-29)27-16-23-25(17-33-27)34-19-35-28(23)36-22-6-7-26(24(30)15-22)39-18-20-4-2-5-21(31)14-20/h2-7,12,14-17,19,32H,8-11,13,18H2,1H3,(H,34,35,36)
• InChIKey: GIEIQRDPSGIUKZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 68873773) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)CCNCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)CC=CO1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is GIEIQRDPSGIUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4S/c1-41(37,38)13-11-32-10-9-29(8-3-12-40-29)27-16-23-25(17-33-27)34-19-35-28(23)36-22-6-7-26(24(30)15-22)39-18-20-4-2-5-21(31)14-20/h2-7,12,14-17,19,32H,8-11,13,18H2,1H3,(H,34,35,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 598.10 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-methylsulfonylethylamino)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68873773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).