N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide

C26H32N6O2 — CID 171834868

IUPACN-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(C3CCN(C)CC3)c(C)c2)ncc1C(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C26H32N6O2/c1-16-5-6-19(27)14-23(16)30-24(33)22-15-28-26(31-25(22)34-4)29-20-7-8-21(17(2)13-20)18-9-11-32(3)12-10-18/h5-8,13-15,18H,9-12,27H2,1-4H3,(H,30,33)(H,28,29,31)
InChIKeyNIEZOKWHNIRCEQ-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.49
Rot. Bonds6

About N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide

N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 171834868) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID171834868
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(C3CCN(C)CC3)c(C)c2)ncc1C(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C26H32N6O2/c1-16-5-6-19(27)14-23(16)30-24(33)22-15-28-26(31-25(22)34-4)29-20-7-8-21(17(2)13-20)18-9-11-32(3)12-10-18/h5-8,13-15,18H,9-12,27H2,1-4H3,(H,30,33)(H,28,29,31)
InChIKeyNIEZOKWHNIRCEQ-UHFFFAOYSA-N
XLogP4.49
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834953
N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 171834950
formic acid;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 170585614
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 158729725
4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088851
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride
CID 159765585
(5R)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(methoxymethyl)-5-methyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715275
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
CID 69063081

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (CID 171834868) is N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide is COc1nc(Nc2ccc(C3CCN(C)CC3)c(C)c2)ncc1C(=O)Nc1cc(N)ccc1C.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is NIEZOKWHNIRCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-16-5-6-19(27)14-23(16)30-24(33)22-15-28-26(31-25(22)34-4)29-20-7-8-21(17(2)13-20)18-9-11-32(3)12-10-18/h5-8,13-15,18H,9-12,27H2,1-4H3,(H,30,33)(H,28,29,31).
What are the key properties of N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171834868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).