2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile

C27H32N6 — CID 66576870

IUPAC2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C27H32N6/c1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33/h5-12,17H,13-16,18H2,1-4H3,(H,29,30,31)
InChIKeyMKXQYFMHEXHGPN-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.74
Rot. Bonds6

About 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile

2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile (PubChem CID 66576870) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
PubChem CID66576870
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C27H32N6/c1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33/h5-12,17H,13-16,18H2,1-4H3,(H,29,30,31)
InChIKeyMKXQYFMHEXHGPN-UHFFFAOYSA-N
XLogP4.74
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile 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

4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 77108359
1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003
2-methyl-2-[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]propanenitrile
CID 74238216
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014
4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 25255712
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095869
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 146035879

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile (CID 66576870) is 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile is Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?
The InChIKey is MKXQYFMHEXHGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33/h5-12,17H,13-16,18H2,1-4H3,(H,29,30,31).
What are the key properties of 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile?
2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile has a molecular weight of 440.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile is sourced from PubChem (CID 66576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).