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

C23H28F3N7O4S — CID 154648764

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

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 154648764) has the molecular formula C23H28F3N7O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is 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: 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: 154648764
• Molecular Formula: C23H28F3N7O4S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.19
• IUPAC Name: 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(N)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C23H28F3N7O4S/c1-36-18-12-15(38(34,35)33-6-4-14(5-7-33)32-8-10-37-11-9-32)2-3-17(18)29-22-30-20(27)19-16(23(24,25)26)13-28-21(19)31-22/h2-3,12-14H,4-11H2,1H3,(H4,27,28,29,30,31)
• InChIKey: GWFVMULLYLJEEM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 138.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	2.80
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]-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]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648764) is 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 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 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(N)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]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is GWFVMULLYLJEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4S/c1-36-18-12-15(38(34,35)33-6-4-14(5-7-33)32-8-10-37-11-9-32)2-3-17(18)29-22-30-20(27)19-16(23(24,25)26)13-28-21(19)31-22/h2-3,12-14H,4-11H2,1H3,(H4,27,28,29,30,31).

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

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 555.58 g/mol, XLogP of 2.80, 6 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]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).