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

C27H24Cl2N6 — CID 22539486

IUPAC2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N(C)Cc2ccccc2)c1N
InChIInChI=1S/C27H24Cl2N6/c1-17-12-21(22(14-30)19-8-10-20(28)11-9-19)23(29)13-24(17)34-26-25(31)27(33-16-32-26)35(2)15-18-6-4-3-5-7-18/h3-13,16,22H,15,31H2,1-2H3,(H,32,33,34)
InChIKeyXTDWLIOJEJGUCT-UHFFFAOYSA-N
MW503.44 g/mol
LogP6.71
Rot. Bonds7

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

2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22539486) has the molecular formula C27H24Cl2N6 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID22539486
Molecular FormulaC27H24Cl2N6
Molecular Weight503.44 g/mol
Exact Mass502.14
IUPAC Name2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N(C)Cc2ccccc2)c1N
InChIInChI=1S/C27H24Cl2N6/c1-17-12-21(22(14-30)19-8-10-20(28)11-9-19)23(29)13-24(17)34-26-25(31)27(33-16-32-26)35(2)15-18-6-4-3-5-7-18/h3-13,16,22H,15,31H2,1-2H3,(H,32,33,34)
InChIKeyXTDWLIOJEJGUCT-UHFFFAOYSA-N
XLogP6.71
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 56.71
H-Bond Donors ≤ 52
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-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544525
2-[4-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544499
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-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
methyl 2-[[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]-methylamino]benzoate
CID 22544635
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-[(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-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544618
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22539486) is 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N(C)Cc2ccccc2)c1N.
What is the InChIKey of 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is XTDWLIOJEJGUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6/c1-17-12-21(22(14-30)19-8-10-20(28)11-9-19)23(29)13-24(17)34-26-25(31)27(33-16-32-26)35(2)15-18-6-4-3-5-7-18/h3-13,16,22H,15,31H2,1-2H3,(H,32,33,34).
What are the key properties of 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 503.44 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22539486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).