N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide

C26H26ClN7O3S — CID 170699264

IUPACN-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cn2)cc1
InChIInChI=1S/C26H26ClN7O3S/c1-4-24(35)30-19-11-9-18(10-12-19)15-34-16-20(13-29-34)31-26-28-14-21(27)25(33-26)32-22-7-5-6-8-23(22)38(36,37)17(2)3/h4-14,16-17H,1,15H2,2-3H3,(H,30,35)(H2,28,31,32,33)
InChIKeyJJEBKMXQGKKGBW-UHFFFAOYSA-N
MW552.06 g/mol
LogP5.17
Rot. Bonds10

About N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide

N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 170699264) has the molecular formula C26H26ClN7O3S and a molecular weight of 552.06 g/mol. Its IUPAC name is N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID170699264
Molecular FormulaC26H26ClN7O3S
Molecular Weight552.06 g/mol
Exact Mass551.15
IUPAC NameN-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cn2)cc1
InChIInChI=1S/C26H26ClN7O3S/c1-4-24(35)30-19-11-9-18(10-12-19)15-34-16-20(13-29-34)31-26-28-14-21(27)25(33-26)32-22-7-5-6-8-23(22)38(36,37)17(2)3/h4-14,16-17H,1,15H2,2-3H3,(H,30,35)(H2,28,31,32,33)
InChIKeyJJEBKMXQGKKGBW-UHFFFAOYSA-N
XLogP5.17
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.06
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699248
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide
CID 158649419
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide
CID 161177392
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide (CID 170699264) is N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cn2)cc1.
What is the InChIKey of N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is JJEBKMXQGKKGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3S/c1-4-24(35)30-19-11-9-18(10-12-19)15-34-16-20(13-29-34)31-26-28-14-21(27)25(33-26)32-22-7-5-6-8-23(22)38(36,37)17(2)3/h4-14,16-17H,1,15H2,2-3H3,(H,30,35)(H2,28,31,32,33).
What are the key properties of N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 552.06 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170699264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).