bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane

C48H54N12O6S3 — CID 87645738

About bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane

bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane (PubChem CID 87645738) has the molecular formula C48H54N12O6S3 and a molecular weight of 991.24 g/mol. Its IUPAC name is bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane.

Molecular Properties

• Compound Name: bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane
• PubChem CID: 87645738
• Molecular Formula: C48H54N12O6S3
• Molecular Weight: 991.24 g/mol
• Exact Mass: 990.35
• IUPAC Name: bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane
• SMILES: CSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1.CSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1.S
• InChI: InChI=1S/2C24H26N6O3S.H2S/c2*1-13-7-8-15(26-22(32)27-19-11-18(29-33-19)24(2,3)4)10-16(13)17-9-14-12-25-23(34-6)28-20(14)30(5)21(17)31;/h2*7-12H,1-6H3,(H2,26,27,32);1H2
• InChIKey: VCLWVVQTJCWBSO-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 229.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.24
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane?

The IUPAC name of bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane (CID 87645738) is bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane.

What is the SMILES notation for bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane?

The canonical SMILES for bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane is CSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1.CSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1.S.

What is the InChIKey of bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane?

The InChIKey is VCLWVVQTJCWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N6O3S.H2S/c2*1-13-7-8-15(26-22(32)27-19-11-18(29-33-19)24(2,3)4)10-16(13)17-9-14-12-25-23(34-6)28-20(14)30(5)21(17)31;/h2*7-12H,1-6H3,(H2,26,27,32);1H2.

What are the key properties of bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane?

bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane has a molecular weight of 991.24 g/mol, XLogP of 10.02, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane is sourced from PubChem (CID 87645738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).