N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide

C26H26Cl2N6O4 — CID 139456510

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC(C)=O)nc3c(NCCO)n2)c1Cl
InChIInChI=1S/C26H26Cl2N6O4/c1-13-6-5-7-16(31-14(2)36)23(13)33-26-30-12-15-10-17(32-25(24(15)34-26)29-8-9-35)20-21(27)18(37-3)11-19(38-4)22(20)28/h5-7,10-12,35H,8-9H2,1-4H3,(H,29,32)(H,31,36)(H,30,33,34)
InChIKeyXZTWHDYDOKVFNF-UHFFFAOYSA-N
MW557.44 g/mol
LogP5.43
Rot. Bonds9

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide (PubChem CID 139456510) has the molecular formula C26H26Cl2N6O4 and a molecular weight of 557.44 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide
PubChem CID139456510
Molecular FormulaC26H26Cl2N6O4
Molecular Weight557.44 g/mol
Exact Mass556.14
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC(C)=O)nc3c(NCCO)n2)c1Cl
InChIInChI=1S/C26H26Cl2N6O4/c1-13-6-5-7-16(31-14(2)36)23(13)33-26-30-12-15-10-17(32-25(24(15)34-26)29-8-9-35)20-21(27)18(37-3)11-19(38-4)22(20)28/h5-7,10-12,35H,8-9H2,1-4H3,(H,29,32)(H,31,36)(H,30,33,34)
InChIKeyXZTWHDYDOKVFNF-UHFFFAOYSA-N
XLogP5.43
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-ethylsulfanylethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139395556
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135181077
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135180320
N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142381493
2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(ethenylamino)-6-methylanilino]-2,6-naphthyridin-1-yl]amino]ethanol
CID 167095618
1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 161436783
N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide
CID 139395987
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N,8-N-dimethylpyrido[3,4-d]pyrimidine-2,8-diamine;propane
CID 142380947
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-ethyl-2-N-methylpyrido[3,4-d]pyrimidine-2,8-diamine;oxolane
CID 142381362
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
1-N-(cyclopropylmethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-[2-methyl-6-(methylamino)phenyl]-2,6-naphthyridine-1,7-diamine
CID 142380892
N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
CID 175900591

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide (CID 139456510) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC(C)=O)nc3c(NCCO)n2)c1Cl.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide?
The InChIKey is XZTWHDYDOKVFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O4/c1-13-6-5-7-16(31-14(2)36)23(13)33-26-30-12-15-10-17(32-25(24(15)34-26)29-8-9-35)20-21(27)18(37-3)11-19(38-4)22(20)28/h5-7,10-12,35H,8-9H2,1-4H3,(H,29,32)(H,31,36)(H,30,33,34).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide has a molecular weight of 557.44 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-hydroxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]acetamide is sourced from PubChem (CID 139456510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).