2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C25H26Cl2N6 — CID 22544494

IUPAC2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCC(C)CC2)c1N
InChIInChI=1S/C25H26Cl2N6/c1-15-7-9-33(10-8-15)25-23(29)24(30-14-31-25)32-22-12-21(27)19(11-16(22)2)20(13-28)17-3-5-18(26)6-4-17/h3-6,11-12,14-15,20H,7-10,29H2,1-2H3,(H,30,31,32)
InChIKeyGMLAAGCLVUCPMK-UHFFFAOYSA-N
MW481.43 g/mol
LogP6.31
Rot. Bonds5

About 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544494) has the molecular formula C25H26Cl2N6 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID22544494
Molecular FormulaC25H26Cl2N6
Molecular Weight481.43 g/mol
Exact Mass480.16
IUPAC Name2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCC(C)CC2)c1N
InChIInChI=1S/C25H26Cl2N6/c1-15-7-9-33(10-8-15)25-23(29)24(30-14-31-25)32-22-12-21(27)19(11-16(22)2)20(13-28)17-3-5-18(26)6-4-17/h3-6,11-12,14-15,20H,7-10,29H2,1-2H3,(H,30,31,32)
InChIKeyGMLAAGCLVUCPMK-UHFFFAOYSA-N
XLogP6.31
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544495
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-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544518
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
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-[(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-(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-(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-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544494) is 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCC(C)CC2)c1N.
What is the InChIKey of 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is GMLAAGCLVUCPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6/c1-15-7-9-33(10-8-15)25-23(29)24(30-14-31-25)32-22-12-21(27)19(11-16(22)2)20(13-28)17-3-5-18(26)6-4-17/h3-6,11-12,14-15,20H,7-10,29H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
2-[4-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 481.43 g/mol, XLogP of 6.31, 5 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-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).