4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide

C24H30ClN7O4S — CID 122185909

IUPAC4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide
SMILESCCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
InChIInChI=1S/C24H30ClN7O4S/c1-6-26-22(33)16-10-20(36-15-7-8-15)18(9-14(16)4)29-24-27-11-17(25)21(30-24)28-19-12-32(5)31-23(19)37(34,35)13(2)3/h9-13,15H,6-8H2,1-5H3,(H,26,33)(H2,27,28,29,30)
InChIKeyUGQFQDKDVCYJFV-UHFFFAOYSA-N
MW548.07 g/mol
LogP4.13
Rot. Bonds10

About 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide

4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide (PubChem CID 122185909) has the molecular formula C24H30ClN7O4S and a molecular weight of 548.07 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide
PubChem CID122185909
Molecular FormulaC24H30ClN7O4S
Molecular Weight548.07 g/mol
Exact Mass547.18
IUPAC Name4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide
SMILESCCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
InChIInChI=1S/C24H30ClN7O4S/c1-6-26-22(33)16-10-20(36-15-7-8-15)18(9-14(16)4)29-24-27-11-17(25)21(30-24)28-19-12-32(5)31-23(19)37(34,35)13(2)3/h9-13,15H,6-8H2,1-5H3,(H,26,33)(H2,27,28,29,30)
InChIKeyUGQFQDKDVCYJFV-UHFFFAOYSA-N
XLogP4.13
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.07
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide with MolForge

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Related Compounds

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
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
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-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-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747200
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
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
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
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
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-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118549988

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide?
The IUPAC name of 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) is 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide is CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C.
What is the InChIKey of 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide?
The InChIKey is UGQFQDKDVCYJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O4S/c1-6-26-22(33)16-10-20(36-15-7-8-15)18(9-14(16)4)29-24-27-11-17(25)21(30-24)28-19-12-32(5)31-23(19)37(34,35)13(2)3/h9-13,15H,6-8H2,1-5H3,(H,26,33)(H2,27,28,29,30).
What are the key properties of 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide?
4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide has a molecular weight of 548.07 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 122185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).