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

C26H21Cl3N6 — CID 22544460

IUPAC2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1ccc(Cl)cc1Nc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N
InChIInChI=1S/C26H21Cl3N6/c1-14-3-6-18(28)10-22(14)34-25-24(31)26(33-13-32-25)35-23-11-21(29)19(9-15(23)2)20(12-30)16-4-7-17(27)8-5-16/h3-11,13,20H,31H2,1-2H3,(H2,32,33,34,35)
InChIKeyBURPDKYCLMVVOX-UHFFFAOYSA-N
MW523.86 g/mol
LogP7.78
Rot. Bonds6

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

2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544460) has the molecular formula C26H21Cl3N6 and a molecular weight of 523.86 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID22544460
Molecular FormulaC26H21Cl3N6
Molecular Weight523.86 g/mol
Exact Mass522.09
IUPAC Name2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1ccc(Cl)cc1Nc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N
InChIInChI=1S/C26H21Cl3N6/c1-14-3-6-18(28)10-22(14)34-25-24(31)26(33-13-32-25)35-23-11-21(29)19(9-15(23)2)20(12-30)16-4-7-17(27)8-5-16/h3-11,13,20H,31H2,1-2H3,(H2,32,33,34,35)
InChIKeyBURPDKYCLMVVOX-UHFFFAOYSA-N
XLogP7.78
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.86
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22540887
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-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
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-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544507
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-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544525
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-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-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544494
2-[4-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544460) is 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1ccc(Cl)cc1Nc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N.
What is the InChIKey of 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is BURPDKYCLMVVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N6/c1-14-3-6-18(28)10-22(14)34-25-24(31)26(33-13-32-25)35-23-11-21(29)19(9-15(23)2)20(12-30)16-4-7-17(27)8-5-16/h3-11,13,20H,31H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 523.86 g/mol, XLogP of 7.78, 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-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).