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

C47H56N14O2S3 — CID 159669574

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

7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane (PubChem CID 159669574) has the molecular formula C47H56N14O2S3 and a molecular weight of 945.26 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane.

Molecular Properties

• Compound Name: 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
• PubChem CID: 159669574
• Molecular Formula: C47H56N14O2S3
• Molecular Weight: 945.26 g/mol
• Exact Mass: 944.39
• IUPAC Name: 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
• SMILES: CC(C)n1cc(Nc2nc(N[C@@H](C)c3ccccc3)c3cc[nH]c3n2)cn1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccc4)nc(Nc4cnn(C(C)C)c4)nc32)cc1.S.S
• InChI: InChI=1S/C27H29N7O2S.C20H23N7.2H2S/c1-18(2)33-17-22(16-28-33)30-27-31-25(29-20(4)21-8-6-5-7-9-21)24-14-15-34(26(24)32-27)37(35,36)23-12-10-19(3)11-13-23;1-13(2)27-12-16(11-22-27)24-20-25-18-17(9-10-21-18)19(26-20)23-14(3)15-7-5-4-6-8-15;;/h5-18,20H,1-4H3,(H2,29,30,31,32);4-14H,1-3H3,(H3,21,23,24,25,26);2*1H2/t20-;14-;;/m00../s1
• InChIKey: MTVFBOOIJIZUGY-NLZWLWHKSA-N
• XLogP: 10.55
• TPSA: 190.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.26
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane (CID 159669574) is 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane.

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

The canonical SMILES for 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane is CC(C)n1cc(Nc2nc(N[C@@H](C)c3ccccc3)c3cc[nH]c3n2)cn1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccc4)nc(Nc4cnn(C(C)C)c4)nc32)cc1.S.S.

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

The InChIKey is MTVFBOOIJIZUGY-NLZWLWHKSA-N. The full InChI is InChI=1S/C27H29N7O2S.C20H23N7.2H2S/c1-18(2)33-17-22(16-28-33)30-27-31-25(29-20(4)21-8-6-5-7-9-21)24-14-15-34(26(24)32-27)37(35,36)23-12-10-19(3)11-13-23;1-13(2)27-12-16(11-22-27)24-20-25-18-17(9-10-21-18)19(26-20)23-14(3)15-7-5-4-6-8-15;;/h5-18,20H,1-4H3,(H2,29,30,31,32);4-14H,1-3H3,(H3,21,23,24,25,26);2*1H2/t20-;14-;;/m00../s1.

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

7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane has a molecular weight of 945.26 g/mol, XLogP of 10.55, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methylphenyl)sulfonyl-4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-phenylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane is sourced from PubChem (CID 159669574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).