3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol

C29H37FN4O3S — CID 123579081

About 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol

3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol (PubChem CID 123579081) has the molecular formula C29H37FN4O3S and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol
• PubChem CID: 123579081
• Molecular Formula: C29H37FN4O3S
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol
• SMILES: CCCOC1CC(N2CC=CCc3c(N=C4CC4c4ccc(C)c(F)c4)nc(SCCC)nc32)C(O)C1O
• InChI: InChI=1S/C29H37FN4O3S/c1-4-12-37-24-16-23(25(35)26(24)36)34-11-7-6-8-19-27(32-29(33-28(19)34)38-13-5-2)31-22-15-20(22)18-10-9-17(3)21(30)14-18/h6-7,9-10,14,20,23-26,35-36H,4-5,8,11-13,15-16H2,1-3H3
• InChIKey: RSUNKDQASAYKMP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 91.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol?

The IUPAC name of 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol (CID 123579081) is 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol.

What is the SMILES notation for 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol?

The canonical SMILES for 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol is CCCOC1CC(N2CC=CCc3c(N=C4CC4c4ccc(C)c(F)c4)nc(SCCC)nc32)C(O)C1O.

What is the InChIKey of 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol?

The InChIKey is RSUNKDQASAYKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3S/c1-4-12-37-24-16-23(25(35)26(24)36)34-11-7-6-8-19-27(32-29(33-28(19)34)38-13-5-2)31-22-15-20(22)18-10-9-17(3)21(30)14-18/h6-7,9-10,14,20,23-26,35-36H,4-5,8,11-13,15-16H2,1-3H3.

What are the key properties of 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol?

3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol has a molecular weight of 540.71 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(3-fluoro-4-methylphenyl)cyclopropylidene]amino]-2-propylsulfanyl-5,8-dihydropyrimido[4,5-b]azepin-9-yl]-5-propoxycyclopentane-1,2-diol is sourced from PubChem (CID 123579081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).