N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide

C29H23BrF2N4O2S — CID 172605651

About N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide

N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide (PubChem CID 172605651) has the molecular formula C29H23BrF2N4O2S and a molecular weight of 609.50 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide
• PubChem CID: 172605651
• Molecular Formula: C29H23BrF2N4O2S
• Molecular Weight: 609.50 g/mol
• Exact Mass: 608.07
• IUPAC Name: N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide
• SMILES: O=C(c1cnc(C2CC2)nc1)N(Cc1ccc2c3c(c(Br)nc2c1)COC3)c1cccc2c1SCCC2(F)F
• InChI: InChI=1S/C29H23BrF2N4O2S/c30-26-21-15-38-14-20(21)19-7-4-16(10-23(19)35-26)13-36(28(37)18-11-33-27(34-12-18)17-5-6-17)24-3-1-2-22-25(24)39-9-8-29(22,31)32/h1-4,7,10-12,17H,5-6,8-9,13-15H2
• InChIKey: ULWGZUWGYODPHH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.50
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide?

The IUPAC name of N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide (CID 172605651) is N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide?

The canonical SMILES for N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide is O=C(c1cnc(C2CC2)nc1)N(Cc1ccc2c3c(c(Br)nc2c1)COC3)c1cccc2c1SCCC2(F)F.

What is the InChIKey of N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide?

The InChIKey is ULWGZUWGYODPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrF2N4O2S/c30-26-21-15-38-14-20(21)19-7-4-16(10-23(19)35-26)13-36(28(37)18-11-33-27(34-12-18)17-5-6-17)24-3-1-2-22-25(24)39-9-8-29(22,31)32/h1-4,7,10-12,17H,5-6,8-9,13-15H2.

What are the key properties of N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide?

N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide has a molecular weight of 609.50 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 172605651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).