N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide

C25H26ClF2N5O2 — CID 171834953

IUPACN-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(C3CCN(C)CC3)c(C)c2)ncc1C(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C25H26ClF2N5O2/c1-14-10-17(4-5-18(14)15-6-8-33(2)9-7-15)30-25-29-13-19(24(32-25)35-3)23(34)31-22-20(26)11-16(27)12-21(22)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyMIKFIRCWFMYEON-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.53
Rot. Bonds6

About N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide

N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 171834953) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID171834953
Molecular FormulaC25H26ClF2N5O2
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC NameN-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(C3CCN(C)CC3)c(C)c2)ncc1C(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C25H26ClF2N5O2/c1-14-10-17(4-5-18(14)15-6-8-33(2)9-7-15)30-25-29-13-19(24(32-25)35-3)23(34)31-22-20(26)11-16(27)12-21(22)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyMIKFIRCWFMYEON-UHFFFAOYSA-N
XLogP5.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834868
N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 171834950
4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69063649
4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
CID 69064756
2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064706
N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide
CID 171834772
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 11250989

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (CID 171834953) is N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-difluorophenyl)-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)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is MIKFIRCWFMYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2/c1-14-10-17(4-5-18(14)15-6-8-33(2)9-7-15)30-25-29-13-19(24(32-25)35-3)23(34)31-22-20(26)11-16(27)12-21(22)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,31,34)(H,29,30,32).
What are the key properties of N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171834953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).