2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol

C31H44ClN7O4S — CID 118549546

IUPAC2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCN(C(C)(C)CO)CC1
InChIInChI=1S/C31H44ClN7O4S/c1-19(2)44(41,42)29-26(17-38(6)37-29)34-28-24(32)16-33-30(36-28)35-25-14-20(3)23(15-27(25)43-22-8-7-9-22)21-10-12-39(13-11-21)31(4,5)18-40/h14-17,19,21-22,40H,7-13,18H2,1-6H3,(H2,33,34,35,36)
InChIKeyRCWDWBKNYDKPJM-UHFFFAOYSA-N
MW646.26 g/mol
LogP5.72
Rot. Bonds11

About 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol

2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol (PubChem CID 118549546) has the molecular formula C31H44ClN7O4S and a molecular weight of 646.26 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
PubChem CID118549546
Molecular FormulaC31H44ClN7O4S
Molecular Weight646.26 g/mol
Exact Mass645.29
IUPAC Name2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCN(C(C)(C)CO)CC1
InChIInChI=1S/C31H44ClN7O4S/c1-19(2)44(41,42)29-26(17-38(6)37-29)34-28-24(32)16-33-30(36-28)35-25-14-20(3)23(15-27(25)43-22-8-7-9-22)21-10-12-39(13-11-21)31(4,5)18-40/h14-17,19,21-22,40H,7-13,18H2,1-6H3,(H2,33,34,35,36)
InChIKeyRCWDWBKNYDKPJM-UHFFFAOYSA-N
XLogP5.72
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.26
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol with MolForge

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Related Compounds

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747256
5-chloro-2-N-[2-cyclopropyloxy-4-[4-(dimethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549508
5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-2-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 151416870
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549571
N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide
CID 118549544
5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 122185895
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 126746936
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 157127244
5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid
CID 159245600
5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxy-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxy-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-3-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 160921865
4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide
CID 122185909
4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate
CID 144966502

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol (CID 118549546) is 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCN(C(C)(C)CO)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
The InChIKey is RCWDWBKNYDKPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN7O4S/c1-19(2)44(41,42)29-26(17-38(6)37-29)34-28-24(32)16-33-30(36-28)35-25-14-20(3)23(15-27(25)43-22-8-7-9-22)21-10-12-39(13-11-21)31(4,5)18-40/h14-17,19,21-22,40H,7-13,18H2,1-6H3,(H2,33,34,35,36).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 646.26 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 118549546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).