4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C33H39N7O3 — CID 169088861

IUPAC4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCCN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)c(Nc4ccc(OC)cc4OC)n3)cc2)CC1
InChIInChI=1S/C33H39N7O3/c1-6-39-16-18-40(19-17-39)25-12-10-24(11-13-25)35-33-34-21-27(32(41)37-30-22(2)8-7-9-23(30)3)31(38-33)36-28-15-14-26(42-4)20-29(28)43-5/h7-15,20-21H,6,16-19H2,1-5H3,(H,37,41)(H2,34,35,36,38)
InChIKeyPIPOFTYSNABTTD-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.99
Rot. Bonds10

About 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 169088861) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID169088861
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Name4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCCN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)c(Nc4ccc(OC)cc4OC)n3)cc2)CC1
InChIInChI=1S/C33H39N7O3/c1-6-39-16-18-40(19-17-39)25-12-10-24(11-13-25)35-33-34-21-27(32(41)37-30-22(2)8-7-9-23(30)3)31(38-33)36-28-15-14-26(42-4)20-29(28)43-5/h7-15,20-21H,6,16-19H2,1-5H3,(H,37,41)(H2,34,35,36,38)
InChIKeyPIPOFTYSNABTTD-UHFFFAOYSA-N
XLogP5.99
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088851
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 167578919
N-(2,6-dimethylphenyl)-2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
CID 69063593
4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 175467004
[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 91061643
N-[2-[[5-[(2-chloro-6-methylphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 167543586
2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-piperazin-1-ylphenoxy)pyrimidine-5-carboxamide
CID 11491007
4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69062215
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
2-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 66504041

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 169088861) is 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CCN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)c(Nc4ccc(OC)cc4OC)n3)cc2)CC1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is PIPOFTYSNABTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-6-39-16-18-40(19-17-39)25-12-10-24(11-13-25)35-33-34-21-27(32(41)37-30-22(2)8-7-9-23(30)3)31(38-33)36-28-15-14-26(42-4)20-29(28)43-5/h7-15,20-21H,6,16-19H2,1-5H3,(H,37,41)(H2,34,35,36,38).
What are the key properties of 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 169088861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).