4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C26H32ClN5O3 — CID 129046539

IUPAC4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2cc(OC)c(Cl)c(OC)c2)n1
InChIInChI=1S/C26H32ClN5O3/c1-16-15-28-26(31-25(16)29-19-13-22(34-4)24(27)23(14-19)35-5)30-20-7-6-18(12-21(20)33-3)17-8-10-32(2)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H2,28,29,30,31)
InChIKeyAOXVBZBXTFYYSC-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.76
Rot. Bonds8

About 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 129046539) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID129046539
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2cc(OC)c(Cl)c(OC)c2)n1
InChIInChI=1S/C26H32ClN5O3/c1-16-15-28-26(31-25(16)29-19-13-22(34-4)24(27)23(14-19)35-5)30-20-7-6-18(12-21(20)33-3)17-8-10-32(2)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H2,28,29,30,31)
InChIKeyAOXVBZBXTFYYSC-UHFFFAOYSA-N
XLogP5.76
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-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-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 146671852
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732589
5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 90164024
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine
CID 143502114
4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129046572
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118889504
4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
CID 162732528
4-(3-chloro-4-methoxyphenyl)-1-methylpiperidine
CID 156561113
2-[4-[4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]acetaldehyde
CID 90732446

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 129046539) is 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine is COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2cc(OC)c(Cl)c(OC)c2)n1.
What is the InChIKey of 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is AOXVBZBXTFYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-16-15-28-26(31-25(16)29-19-13-22(34-4)24(27)23(14-19)35-5)30-20-7-6-18(12-21(20)33-3)17-8-10-32(2)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H2,28,29,30,31).
What are the key properties of 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 498.03 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 129046539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).