tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane

C51H48Cl2F2N8O10S2 — CID 165065582

About tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane

tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane (PubChem CID 165065582) has the molecular formula C51H48Cl2F2N8O10S2 and a molecular weight of 1106.03 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane
• PubChem CID: 165065582
• Molecular Formula: C51H48Cl2F2N8O10S2
• Molecular Weight: 1106.03 g/mol
• Exact Mass: 1104.23
• IUPAC Name: tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane
• SMILES: CC(C)(C)OC(=O)Nc1cccc(-n2c(=O)c(Oc3ccc(F)cc3)cc3cnc(S(C)(=O)=O)nc32)c1.CSc1ncc2cc(Oc3ccc(F)cc3)c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c2n1.ClCCl
• InChI: InChI=1S/C25H23FN4O6S.C25H23FN4O4S.CH2Cl2/c1-25(2,3)36-24(32)28-17-6-5-7-18(13-17)30-21-15(14-27-23(29-21)37(4,33)34)12-20(22(30)31)35-19-10-8-16(26)9-11-19;1-25(2,3)34-24(32)28-17-6-5-7-18(13-17)30-21-15(14-27-23(29-21)35-4)12-20(22(30)31)33-19-10-8-16(26)9-11-19;2-1-3/h5-14H,1-4H3,(H,28,32);5-14H,1-4H3,(H,28,32);1H2
• InChIKey: RXARJXMTVWCBFN-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 224.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.03
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane?

The IUPAC name of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane (CID 165065582) is tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane.

What is the SMILES notation for tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane?

The canonical SMILES for tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane is CC(C)(C)OC(=O)Nc1cccc(-n2c(=O)c(Oc3ccc(F)cc3)cc3cnc(S(C)(=O)=O)nc32)c1.CSc1ncc2cc(Oc3ccc(F)cc3)c(=O)n(-c3cccc(NC(=O)OC(C)(C)C)c3)c2n1.ClCCl.

What is the InChIKey of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane?

The InChIKey is RXARJXMTVWCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O6S.C25H23FN4O4S.CH2Cl2/c1-25(2,3)36-24(32)28-17-6-5-7-18(13-17)30-21-15(14-27-23(29-21)37(4,33)34)12-20(22(30)31)35-19-10-8-16(26)9-11-19;1-25(2,3)34-24(32)28-17-6-5-7-18(13-17)30-21-15(14-27-23(29-21)35-4)12-20(22(30)31)33-19-10-8-16(26)9-11-19;2-1-3/h5-14H,1-4H3,(H,28,32);5-14H,1-4H3,(H,28,32);1H2.

What are the key properties of tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane?

tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane has a molecular weight of 1106.03 g/mol, XLogP of 11.67, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane is sourced from PubChem (CID 165065582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).