benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C32H32FN7O4S — CID 129181778

About benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 129181778) has the molecular formula C32H32FN7O4S and a molecular weight of 629.72 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 129181778
• Molecular Formula: C32H32FN7O4S
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.22
• IUPAC Name: benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cncnc32)cc1
• InChI: InChI=1S/C32H32FN7O4S/c1-20-11-13-25(14-12-20)45(42,43)40-17-27(26-16-34-19-35-31(26)40)29-36-21(2)28(33)30(39-29)37-23-9-6-10-24(15-23)38-32(41)44-18-22-7-4-3-5-8-22/h3-5,7-8,11-14,16-17,19,23-24H,6,9-10,15,18H2,1-2H3,(H,38,41)(H,36,37,39)/t23-,24+/m1/s1
• InChIKey: ILRFZWMWVCNQJE-RPWUZVMVSA-N
• XLogP: 5.53
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 129181778) is benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cncnc32)cc1.

What is the InChIKey of benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is ILRFZWMWVCNQJE-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H32FN7O4S/c1-20-11-13-25(14-12-20)45(42,43)40-17-27(26-16-34-19-35-31(26)40)29-36-21(2)28(33)30(39-29)37-23-9-6-10-24(15-23)38-32(41)44-18-22-7-4-3-5-8-22/h3-5,7-8,11-14,16-17,19,23-24H,6,9-10,15,18H2,1-2H3,(H,38,41)(H,36,37,39)/t23-,24+/m1/s1.

What are the key properties of benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 629.72 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 129181778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).