4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane

C43H60N14O2S3 — CID 162122496

About 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane

4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane (PubChem CID 162122496) has the molecular formula C43H60N14O2S3 and a molecular weight of 901.25 g/mol. Its IUPAC name is 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
• PubChem CID: 162122496
• Molecular Formula: C43H60N14O2S3
• Molecular Weight: 901.25 g/mol
• Exact Mass: 900.42
• IUPAC Name: 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
• SMILES: Cc1c(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S
• InChI: InChI=1S/C25H31N7O2S.C18H25N7.2H2S/c1-15(2)32-18(5)22(14-26-32)28-25-29-23(27-17(4)19-8-9-19)21-12-13-31(24(21)30-25)35(33,34)20-10-6-16(3)7-11-20;1-10(2)25-12(4)15(9-20-25)22-18-23-16-14(7-8-19-16)17(24-18)21-11(3)13-5-6-13;;/h6-7,10-15,17,19H,8-9H2,1-5H3,(H2,27,28,29,30);7-11,13H,5-6H2,1-4H3,(H3,19,21,22,23,24);2*1H2/t17-;11-;;/m00../s1
• InChIKey: ZHPFNBZRTJBBPL-XJFAAOEZSA-N
• XLogP: 9.24
• TPSA: 190.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.25
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane?

The IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane (CID 162122496) is 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane.

What is the SMILES notation for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane?

The canonical SMILES for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane is Cc1c(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S.

What is the InChIKey of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane?

The InChIKey is ZHPFNBZRTJBBPL-XJFAAOEZSA-N. The full InChI is InChI=1S/C25H31N7O2S.C18H25N7.2H2S/c1-15(2)32-18(5)22(14-26-32)28-25-29-23(27-17(4)19-8-9-19)21-12-13-31(24(21)30-25)35(33,34)20-10-6-16(3)7-11-20;1-10(2)25-12(4)15(9-20-25)22-18-23-16-14(7-8-19-16)17(24-18)21-11(3)13-5-6-13;;/h6-7,10-15,17,19H,8-9H2,1-5H3,(H2,27,28,29,30);7-11,13H,5-6H2,1-4H3,(H3,19,21,22,23,24);2*1H2/t17-;11-;;/m00../s1.

What are the key properties of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane?

4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane has a molecular weight of 901.25 g/mol, XLogP of 9.24, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane is sourced from PubChem (CID 162122496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).