4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine

C27H34N8O2S — CID 129266743

About 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 129266743) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 129266743
• Molecular Formula: C27H34N8O2S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.25
• IUPAC Name: 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
• InChI: InChI=1S/C27H34N8O2S/c1-18-4-8-23(9-5-18)38(36,37)35-15-12-24-25(29-19(2)20-6-7-20)31-27(32-26(24)35)30-21-16-28-34(17-21)22-10-13-33(3)14-11-22/h4-5,8-9,12,15-17,19-20,22H,6-7,10-11,13-14H2,1-3H3,(H2,29,30,31,32)/t19-/m0/s1
• InChIKey: YYHLOPCYNRREEP-IBGZPJMESA-N
• XLogP: 4.39
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 129266743) is 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1.

What is the InChIKey of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is YYHLOPCYNRREEP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-18-4-8-23(9-5-18)38(36,37)35-15-12-24-25(29-19(2)20-6-7-20)31-27(32-26(24)35)30-21-16-28-34(17-21)22-10-13-33(3)14-11-22/h4-5,8-9,12,15-17,19-20,22H,6-7,10-11,13-14H2,1-3H3,(H2,29,30,31,32)/t19-/m0/s1.

What are the key properties of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 534.69 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129266743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).