5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine

C25H31ClN6O — CID 170241848

IUPAC5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H](C)c2ccc(C)cc2)n1
InChIInChI=1S/C25H31ClN6O/c1-17-5-7-19(8-6-17)18(2)28-24-21(26)16-27-25(30-24)29-22-10-9-20(15-23(22)33-4)32-13-11-31(3)12-14-32/h5-10,15-16,18H,11-14H2,1-4H3,(H2,27,28,29,30)/t18-/m1/s1
InChIKeyYFHNEZSSCYYDSW-GOSISDBHSA-N
MW467.02 g/mol
LogP5.12
Rot. Bonds7

About 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 170241848) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID170241848
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H](C)c2ccc(C)cc2)n1
InChIInChI=1S/C25H31ClN6O/c1-17-5-7-19(8-6-17)18(2)28-24-21(26)16-27-25(30-24)29-22-10-9-20(15-23(22)33-4)32-13-11-31(3)12-14-32/h5-10,15-16,18H,11-14H2,1-4H3,(H2,27,28,29,30)/t18-/m1/s1
InChIKeyYFHNEZSSCYYDSW-GOSISDBHSA-N
XLogP5.12
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine 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

5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 166976294
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
CID 118297599
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732596
5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 164608735
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 168990717
5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
CID 167437039
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine (CID 170241848) is 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H](C)c2ccc(C)cc2)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is YFHNEZSSCYYDSW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-17-5-7-19(8-6-17)18(2)28-24-21(26)16-27-25(30-24)29-22-10-9-20(15-23(22)33-4)32-13-11-31(3)12-14-32/h5-10,15-16,18H,11-14H2,1-4H3,(H2,27,28,29,30)/t18-/m1/s1.
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 467.02 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 170241848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).