4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H36F3N7O4S — CID 154648814

About 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648814) has the molecular formula C28H36F3N7O4S and a molecular weight of 623.70 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 154648814
• Molecular Formula: C28H36F3N7O4S
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.25
• IUPAC Name: 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C28H36F3N7O4S/c1-41-23-16-20(43(39,40)38-10-8-19(9-11-38)37-12-14-42-15-13-37)6-7-22(23)34-27-35-25-24(21(17-32-25)28(29,30)31)26(36-27)33-18-4-2-3-5-18/h6-7,16-19H,2-5,8-15H2,1H3,(H3,32,33,34,35,36)
• InChIKey: FNESUDFXWLMTCO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648814) is 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is FNESUDFXWLMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7O4S/c1-41-23-16-20(43(39,40)38-10-8-19(9-11-38)37-12-14-42-15-13-37)6-7-22(23)34-27-35-25-24(21(17-32-25)28(29,30)31)26(36-27)33-18-4-2-3-5-18/h6-7,16-19H,2-5,8-15H2,1H3,(H3,32,33,34,35,36).

What are the key properties of 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 623.70 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopentyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).