2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide

C24H29N9O3S — CID 129266735

About 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide

2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide (PubChem CID 129266735) has the molecular formula C24H29N9O3S and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide
• PubChem CID: 129266735
• Molecular Formula: C24H29N9O3S
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide
• SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(N=C(N=C32)NC4=CN(N=N4)C(C)C(=O)NC)N[C@@H](C)C5CC5
• InChI: InChI=1S/C24H29N9O3S/c1-14-5-9-18(10-6-14)37(35,36)33-12-11-19-21(26-15(2)17-7-8-17)28-24(29-22(19)33)27-20-13-32(31-30-20)16(3)23(34)25-4/h5-6,9-13,15-17H,7-8H2,1-4H3,(H,25,34)(H2,26,27,28,29)/t15-,16?/m0/s1
• InChIKey: BIMYGHNTHZHMHB-VYRBHSGPSA-N
• XLogP: 3.50
• TPSA: 157.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: 906

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide?

The IUPAC name of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide (CID 129266735) is 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide.

What is the SMILES notation for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide?

The canonical SMILES for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide is CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(N=C(N=C32)NC4=CN(N=N4)C(C)C(=O)NC)N[C@@H](C)C5CC5.

What is the InChIKey of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide?

The InChIKey is BIMYGHNTHZHMHB-VYRBHSGPSA-N. The full InChI is InChI=1S/C24H29N9O3S/c1-14-5-9-18(10-6-14)37(35,36)33-12-11-19-21(26-15(2)17-7-8-17)28-24(29-22(19)33)27-20-13-32(31-30-20)16(3)23(34)25-4/h5-6,9-13,15-17H,7-8H2,1-4H3,(H,25,34)(H2,26,27,28,29)/t15-,16?/m0/s1.

What are the key properties of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide?

2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide has a molecular weight of 523.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 129266735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).