N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide

C22H25Cl2N7O — CID 142748470

IUPACN-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C22H25Cl2N7O/c1-13(32)27-17-3-5-18(6-4-17)28-21-20(14-10-26-31(2)12-14)11-25-22(30-21)29-19-8-15(23)7-16(24)9-19/h7-12,17-18H,3-6H2,1-2H3,(H,27,32)(H2,25,28,29,30)
InChIKeyRGPGLBLVYVFETF-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.79
Rot. Bonds6

About N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 142748470) has the molecular formula C22H25Cl2N7O and a molecular weight of 474.40 g/mol. Its IUPAC name is N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID142748470
Molecular FormulaC22H25Cl2N7O
Molecular Weight474.40 g/mol
Exact Mass473.15
IUPAC NameN-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C22H25Cl2N7O/c1-13(32)27-17-3-5-18(6-4-17)28-21-20(14-10-26-31(2)12-14)11-25-22(30-21)29-19-8-15(23)7-16(24)9-19/h7-12,17-18H,3-6H2,1-2H3,(H,27,32)(H2,25,28,29,30)
InChIKeyRGPGLBLVYVFETF-UHFFFAOYSA-N
XLogP4.79
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
CID 142748532
N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
CID 162615055
4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 142467077
4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 121357847
2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide
CID 71553087
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
4-[[6-(cyclohexylamino)-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]benzamide
CID 50917079
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
2,2,2-trifluoro-1-[4-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(4-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 142748456
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 142748470) is N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(C)c2)CC1.
What is the InChIKey of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is RGPGLBLVYVFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N7O/c1-13(32)27-17-3-5-18(6-4-17)28-21-20(14-10-26-31(2)12-14)11-25-22(30-21)29-19-8-15(23)7-16(24)9-19/h7-12,17-18H,3-6H2,1-2H3,(H,27,32)(H2,25,28,29,30).
What are the key properties of N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 474.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 142748470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).