2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C27H24Cl2N6 — CID 22540887

IUPAC2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2N)c1
InChIInChI=1S/C27H24Cl2N6/c1-15-8-16(2)10-20(9-15)34-26-25(31)27(33-14-32-26)35-24-12-23(29)21(11-17(24)3)22(13-30)18-4-6-19(28)7-5-18/h4-12,14,22H,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyOFRNLJPTMYDXPX-UHFFFAOYSA-N
MW503.44 g/mol
LogP7.43
Rot. Bonds6

About 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22540887) has the molecular formula C27H24Cl2N6 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID22540887
Molecular FormulaC27H24Cl2N6
Molecular Weight503.44 g/mol
Exact Mass502.14
IUPAC Name2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2N)c1
InChIInChI=1S/C27H24Cl2N6/c1-15-8-16(2)10-20(9-15)34-26-25(31)27(33-14-32-26)35-24-12-23(29)21(11-17(24)3)22(13-30)18-4-6-19(28)7-5-18/h4-12,14,22H,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyOFRNLJPTMYDXPX-UHFFFAOYSA-N
XLogP7.43
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544460
2-[4-[[5-amino-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544618
2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
2-[4-[[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544571
2-[4-[[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544525
2-[4-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22542252
2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544464
2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544477
2-[4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544518
2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544507
2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544569
2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22540887) is 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C)cc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2N)c1.
What is the InChIKey of 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is OFRNLJPTMYDXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6/c1-15-8-16(2)10-20(9-15)34-26-25(31)27(33-14-32-26)35-24-12-23(29)21(11-17(24)3)22(13-30)18-4-6-19(28)7-5-18/h4-12,14,22H,31H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 503.44 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22540887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).