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

C27H36F3N7O4S — CID 154648723

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

2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648723) has the molecular formula C27H36F3N7O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 154648723
• Molecular Formula: C27H36F3N7O4S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NCC(C)C)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C27H36F3N7O4S/c1-17(2)15-31-24-23-20(27(28,29)30)16-32-25(23)35-26(34-24)33-21-5-4-19(14-22(21)40-3)42(38,39)37-8-6-18(7-9-37)36-10-12-41-13-11-36/h4-5,14,16-18H,6-13,15H2,1-3H3,(H3,31,32,33,34,35)
• InChIKey: XHICQPBVDNAXAH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648723) is 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

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

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

The InChIKey is XHICQPBVDNAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O4S/c1-17(2)15-31-24-23-20(27(28,29)30)16-32-25(23)35-26(34-24)33-21-5-4-19(14-22(21)40-3)42(38,39)37-8-6-18(7-9-37)36-10-12-41-13-11-36/h4-5,14,16-18H,6-13,15H2,1-3H3,(H3,31,32,33,34,35).

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

2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 611.69 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-(2-methylpropyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).