tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H27ClN4O7S — CID 177309576

About tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 177309576) has the molecular formula C24H27ClN4O7S and a molecular weight of 551.02 g/mol. Its IUPAC name is tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 177309576
• Molecular Formula: C24H27ClN4O7S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.13
• IUPAC Name: tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(=O)n(-c2cccc(Cl)c2)c2nc(S(C)(=O)=O)ncc12
• InChI: InChI=1S/C24H27ClN4O7S/c1-23(2,3)35-21(31)29(22(32)36-24(4,5)6)17-12-18(30)28(15-10-8-9-14(25)11-15)19-16(17)13-26-20(27-19)37(7,33)34/h8-13H,1-7H3
• InChIKey: PITAWMMZQFQDOB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 137.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 177309576) is tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(=O)n(-c2cccc(Cl)c2)c2nc(S(C)(=O)=O)ncc12.

What is the InChIKey of tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is PITAWMMZQFQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O7S/c1-23(2,3)35-21(31)29(22(32)36-24(4,5)6)17-12-18(30)28(15-10-8-9-14(25)11-15)19-16(17)13-26-20(27-19)37(7,33)34/h8-13H,1-7H3.

What are the key properties of tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 551.02 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 177309576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).