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

C26H34F3N7O4S — CID 154649016

About 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propan-2-yl-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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154649016) has the molecular formula C26H34F3N7O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propan-2-yl-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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 154649016
• Molecular Formula: C26H34F3N7O4S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC(C)C)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C26H34F3N7O4S/c1-16(2)31-24-22-19(26(27,28)29)15-30-23(22)33-25(34-24)32-20-5-4-18(14-21(20)39-3)41(37,38)36-8-6-17(7-9-36)35-10-12-40-13-11-35/h4-5,14-17H,6-13H2,1-3H3,(H3,30,31,32,33,34)
• InChIKey: GCDHIGIAFWIVCZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	4.03
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-propan-2-yl-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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154649016) is 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC(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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is GCDHIGIAFWIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O4S/c1-16(2)31-24-22-19(26(27,28)29)15-30-23(22)33-25(34-24)32-20-5-4-18(14-21(20)39-3)41(37,38)36-8-6-17(7-9-36)35-10-12-40-13-11-35/h4-5,14-17H,6-13H2,1-3H3,(H3,30,31,32,33,34).

What are the key properties of 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propan-2-yl-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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 597.66 g/mol, XLogP of 4.03, 8 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-propan-2-yl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154649016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).