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

C49H60N14O2S3 — CID 159856356

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

7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane (PubChem CID 159856356) has the molecular formula C49H60N14O2S3 and a molecular weight of 973.32 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane.

Molecular Properties

• Compound Name: 7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
• PubChem CID: 159856356
• Molecular Formula: C49H60N14O2S3
• Molecular Weight: 973.32 g/mol
• Exact Mass: 972.42
• IUPAC Name: 7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
• SMILES: Cc1c(Nc2nc(N[C@@H](C)c3ccccc3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccc4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S
• InChI: InChI=1S/C28H31N7O2S.C21H25N7.2H2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23;1-13(2)28-15(4)18(12-23-28)25-21-26-19-17(10-11-22-19)20(27-21)24-14(3)16-8-6-5-7-9-16;;/h6-18,20H,1-5H3,(H2,30,31,32,33);5-14H,1-4H3,(H3,22,24,25,26,27);2*1H2/t20-;14-;;/m00../s1
• InChIKey: NQOSOHDOTSUELS-NLZWLWHKSA-N
• XLogP: 11.17
• TPSA: 190.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.32
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane (CID 159856356) is 7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane.

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

The canonical SMILES for 7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane is Cc1c(Nc2nc(N[C@@H](C)c3ccccc3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccc4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S.

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

The InChIKey is NQOSOHDOTSUELS-NLZWLWHKSA-N. The full InChI is InChI=1S/C28H31N7O2S.C21H25N7.2H2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23;1-13(2)28-15(4)18(12-23-28)25-21-26-19-17(10-11-22-19)20(27-21)24-14(3)16-8-6-5-7-9-16;;/h6-18,20H,1-5H3,(H2,30,31,32,33);5-14H,1-4H3,(H3,22,24,25,26,27);2*1H2/t20-;14-;;/m00../s1.

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

7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane has a molecular weight of 973.32 g/mol, XLogP of 11.17, 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-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane is sourced from PubChem (CID 159856356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).