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

C26H37N7O4S — CID 154648842

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

4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648842) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 154648842
• Molecular Formula: C26H37N7O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CC[C@@H](C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]ccc12
• InChI: InChI=1S/C26H37N7O4S/c1-4-18(2)28-25-21-7-10-27-24(21)30-26(31-25)29-22-6-5-20(17-23(22)36-3)38(34,35)33-11-8-19(9-12-33)32-13-15-37-16-14-32/h5-7,10,17-19H,4,8-9,11-16H2,1-3H3,(H3,27,28,29,30,31)/t18-/m1/s1
• InChIKey: DRQCMEORZZCIIL-GOSISDBHSA-N
• XLogP: 3.41
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648842) is 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC[C@@H](C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]ccc12.

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

The InChIKey is DRQCMEORZZCIIL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H37N7O4S/c1-4-18(2)28-25-21-7-10-27-24(21)30-26(31-25)29-22-6-5-20(17-23(22)36-3)38(34,35)33-11-8-19(9-12-33)32-13-15-37-16-14-32/h5-7,10,17-19H,4,8-9,11-16H2,1-3H3,(H3,27,28,29,30,31)/t18-/m1/s1.

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

4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 543.69 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).