2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide

C40H49N7O7 — CID 69067775

IUPAC2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(OCC(=O)N4CCOCC4)cc3OC)n2)cc1
InChIInChI=1S/C40H49N7O7/c1-7-46(8-2)19-18-45(5)39(50)29-12-14-30(15-13-29)42-40-41-25-32(37(49)43-36-27(3)10-9-11-28(36)4)38(44-40)54-33-17-16-31(24-34(33)51-6)53-26-35(48)47-20-22-52-23-21-47/h9-17,24-25H,7-8,18-23,26H2,1-6H3,(H,43,49)(H,41,42,44)
InChIKeyOVYJLOSRLNJNPA-UHFFFAOYSA-N
MW739.87 g/mol
LogP5.54
Rot. Bonds16

About 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide

2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide (PubChem CID 69067775) has the molecular formula C40H49N7O7 and a molecular weight of 739.87 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide
PubChem CID69067775
Molecular FormulaC40H49N7O7
Molecular Weight739.87 g/mol
Exact Mass739.37
IUPAC Name2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(OCC(=O)N4CCOCC4)cc3OC)n2)cc1
InChIInChI=1S/C40H49N7O7/c1-7-46(8-2)19-18-45(5)39(50)29-12-14-30(15-13-29)42-40-41-25-32(37(49)43-36-27(3)10-9-11-28(36)4)38(44-40)54-33-17-16-31(24-34(33)51-6)53-26-35(48)47-20-22-52-23-21-47/h9-17,24-25H,7-8,18-23,26H2,1-6H3,(H,43,49)(H,41,42,44)
InChIKeyOVYJLOSRLNJNPA-UHFFFAOYSA-N
XLogP5.54
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.87
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-(piperazin-1-yl)phenylamino)pyrimidine-5-carboxamide
CID 44562721
3,5-dimethoxy-{N}-[4-(4-methoxyphenoxy)-2-(4-morpholinoanilino)pyrimidin-5-yl]benzamide
CID 155530364
3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
CID 142749653
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
CID 25113175
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 178299415
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 11215776
4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 11250624
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
2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11273957
4-(2,6-dimethoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 11365745
2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide
CID 11399536
2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide
CID 11422665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide (CID 69067775) is 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide is CCN(CC)CCN(C)C(=O)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(OCC(=O)N4CCOCC4)cc3OC)n2)cc1.
What is the InChIKey of 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide?
The InChIKey is OVYJLOSRLNJNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O7/c1-7-46(8-2)19-18-45(5)39(50)29-12-14-30(15-13-29)42-40-41-25-32(37(49)43-36-27(3)10-9-11-28(36)4)38(44-40)54-33-17-16-31(24-34(33)51-6)53-26-35(48)47-20-22-52-23-21-47/h9-17,24-25H,7-8,18-23,26H2,1-6H3,(H,43,49)(H,41,42,44).
What are the key properties of 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide?
2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 739.87 g/mol, XLogP of 5.54, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69067775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).