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

IUPAC2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)nn1
InChIInChI=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
InChIKeyBIMYGHNTHZHMHB-VYRBHSGPSA-N
MW523.62 g/mol
LogP2.83
Rot. Bonds9

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 523.62 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 Name2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide
PubChem CID129266735
Molecular FormulaC24H29N9O3S
Molecular Weight523.62 g/mol
Exact Mass523.21
IUPAC Name2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)nn1
InChIInChI=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
InChIKeyBIMYGHNTHZHMHB-VYRBHSGPSA-N
XLogP2.83
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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
2-[4-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide
CID 129266759
4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129275547
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
2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187844
7-(4-methylphenyl)sulfonyl-2-N-(1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
CID 160597427
tert-butyl 3-[[7-(4-methylphenyl)sulfonyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770031
4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 89206649
1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68579494
2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid
CID 129266638
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 86644193

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 CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)nn1.
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 523.62 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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).