tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate

C21H27ClF3N5O3S — CID 170362945

About tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate

tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate (PubChem CID 170362945) has the molecular formula C21H27ClF3N5O3S and a molecular weight of 521.99 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
• PubChem CID: 170362945
• Molecular Formula: C21H27ClF3N5O3S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.15
• IUPAC Name: tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
• SMILES: CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC(F)(F)C2)c2c(OC(C)C)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C21H27ClF3N5O3S/c1-11(2)32-17-12-14(13(23)15(22)27-17)26-18(34-6)28-16(12)29-7-8-30(10-21(24,25)9-29)19(31)33-20(3,4)5/h11H,7-10H2,1-6H3
• InChIKey: FBVURJHLFQFJMF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate (CID 170362945) is tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC(F)(F)C2)c2c(OC(C)C)nc(Cl)c(F)c2n1.

What is the InChIKey of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate?

The InChIKey is FBVURJHLFQFJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N5O3S/c1-11(2)32-17-12-14(13(23)15(22)27-17)26-18(34-6)28-16(12)29-7-8-30(10-21(24,25)9-29)19(31)33-20(3,4)5/h11H,7-10H2,1-6H3.

What are the key properties of tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate?

tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate has a molecular weight of 521.99 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170362945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).