2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide

C24H21ClN8O2 — CID 163280829

IUPAC2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccccc2)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C24H21ClN8O2/c1-3-21(34)28-16-9-10-18(23(35)29-15-7-5-4-6-8-15)20(11-16)31-22-19(25)13-26-24(32-22)30-17-12-27-33(2)14-17/h3-14H,1H2,2H3,(H,28,34)(H,29,35)(H2,26,30,31,32)
InChIKeyDPKFBEISCZSMPY-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.73
Rot. Bonds8

About 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide

2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide (PubChem CID 163280829) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
PubChem CID163280829
Molecular FormulaC24H21ClN8O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccccc2)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C24H21ClN8O2/c1-3-21(34)28-16-9-10-18(23(35)29-15-7-5-4-6-8-15)20(11-16)31-22-19(25)13-26-24(32-22)30-17-12-27-33(2)14-17/h3-14H,1H2,2H3,(H,28,34)(H,29,35)(H2,26,30,31,32)
InChIKeyDPKFBEISCZSMPY-UHFFFAOYSA-N
XLogP4.73
TPSA125.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-[[5-chloro-4-[2-[2-[4-[[4-[[5-methyl-6-[3-(prop-2-enoylamino)phenoxy]pyrazin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]ethynyl]-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-(2-formylprop-2-enylamino)benzamide
CID 167049450
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170777290
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
CID 163281014
N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 170541331
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280854
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
N-[4-fluoro-3-[[5-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281437
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281291

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide?
The IUPAC name of 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide (CID 163280829) is 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2ccccc2)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide?
The InChIKey is DPKFBEISCZSMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c1-3-21(34)28-16-9-10-18(23(35)29-15-7-5-4-6-8-15)20(11-16)31-22-19(25)13-26-24(32-22)30-17-12-27-33(2)14-17/h3-14H,1H2,2H3,(H,28,34)(H,29,35)(H2,26,30,31,32).
What are the key properties of 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide?
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide has a molecular weight of 488.94 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 163280829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).