4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile

C21H17ClN6 — CID 86578018

IUPAC4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1cc(Nc2ccc(Cl)cc2)nc2ccnn12
InChIInChI=1S/C21H17ClN6/c1-13-9-15(12-23)10-14(2)21(13)27-20-11-18(26-19-7-8-24-28(19)20)25-17-5-3-16(22)4-6-17/h3-11,27H,1-2H3,(H,25,26)
InChIKeyBVSXQUUHOBOHAA-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.36
Rot. Bonds4

About 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile

4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile (PubChem CID 86578018) has the molecular formula C21H17ClN6 and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile
PubChem CID86578018
Molecular FormulaC21H17ClN6
Molecular Weight388.86 g/mol
Exact Mass388.12
IUPAC Name4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Nc1cc(Nc2ccc(Cl)cc2)nc2ccnn12
InChIInChI=1S/C21H17ClN6/c1-13-9-15(12-23)10-14(2)21(13)27-20-11-18(26-19-7-8-24-28(19)20)25-17-5-3-16(22)4-6-17/h3-11,27H,1-2H3,(H,25,26)
InChIKeyBVSXQUUHOBOHAA-UHFFFAOYSA-N
XLogP5.36
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779676
2-(Cyclohexylmethylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779675
4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
4-(1-Cyclohexyl-ethylamino)-1-ethyl-1H-pyrazolo[3,4-b]quinoline-6-carbonitrile
CID 44264943
3-(4-Chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754790
1-benzyl-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1391495
N-(4-Chlorophenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219776
N-(2-methylphenyl)-N-[1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amine
CID 721032
3-(2-chlorophenyl)-2,5-dimethyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16449863
4-[[4-(4-Chloro-2,6-dimethyl-anilino)pyrimidin-2-yl]amino]benzonitrile
CID 488783
N'-[5-tert-Butyl-3-(4-chloro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-propane-1,3-diamine
CID 2035190

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile (CID 86578018) is 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Nc1cc(Nc2ccc(Cl)cc2)nc2ccnn12.
What is the InChIKey of 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile?
The InChIKey is BVSXQUUHOBOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6/c1-13-9-15(12-23)10-14(2)21(13)27-20-11-18(26-19-7-8-24-28(19)20)25-17-5-3-16(22)4-6-17/h3-11,27H,1-2H3,(H,25,26).
What are the key properties of 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile?
4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile has a molecular weight of 388.86 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 86578018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).