2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

C44H42F6N10O5 — CID 145025640

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC.CC(=O)Nc1ccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)cc1.COc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H19F3N6O2.C20H17F3N4O3.C2H6/c1-12(32)27-14-3-5-15(6-4-14)28-20-17(22(23,24)25)11-26-21(31-20)29-16-7-8-18-13(10-16)2-9-19(33)30-18;1-28-14-4-2-3-12(9-14)25-18-15(20(21,22)23)11-24-19(27-18)26-13-5-6-16-17(10-13)30-8-7-29-16;1-2/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,30,33)(H2,26,28,29,31);2-6,9-11H,7-8H2,1H3,(H2,24,25,26,27);1-2H3
InChIKeyNZSVODYELOEOIA-UHFFFAOYSA-N
MW904.87 g/mol
LogP10.61
Rot. Bonds10

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 145025640) has the molecular formula C44H42F6N10O5 and a molecular weight of 904.87 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID145025640
Molecular FormulaC44H42F6N10O5
Molecular Weight904.87 g/mol
Exact Mass904.32
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC.CC(=O)Nc1ccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)cc1.COc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H19F3N6O2.C20H17F3N4O3.C2H6/c1-12(32)27-14-3-5-15(6-4-14)28-20-17(22(23,24)25)11-26-21(31-20)29-16-7-8-18-13(10-16)2-9-19(33)30-18;1-28-14-4-2-3-12(9-14)25-18-15(20(21,22)23)11-24-19(27-18)26-13-5-6-16-17(10-13)30-8-7-29-16;1-2/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,30,33)(H2,26,28,29,31);2-6,9-11H,7-8H2,1H3,(H2,24,25,26,27);1-2H3
InChIKeyNZSVODYELOEOIA-UHFFFAOYSA-N
XLogP10.61
TPSA185.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.87
LogP ≤ 510.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

US8653087, III-607
CID 77014427
N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-3-methylphenyl]adamantane-1-carboxamide
CID 127028049
N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide
CID 127028050
(S)-1-(2-(2,3-Dihydrobenzo[B][1,4]Dioxin-6-Ylamino)Pyrimidin-4-Yl)-N-(4-Methylbenzyl)Piperidine-3-Carboxamide
CID 57326704
US10266549, Example 178a
CID 118905605
US10266549, Example 119
CID 118905646
US10266549, Example 178b
CID 118905751
US10266549, Example 124*
CID 118905956
US10266549, Example 123a
CID 118905999
US10266549, Example 123b
CID 118908089
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-4-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 51361390
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-phenylpropanamide
CID 146180724

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 145025640) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is CC.CC(=O)Nc1ccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)cc1.COc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2C(F)(F)F)c1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is NZSVODYELOEOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2.C20H17F3N4O3.C2H6/c1-12(32)27-14-3-5-15(6-4-14)28-20-17(22(23,24)25)11-26-21(31-20)29-16-7-8-18-13(10-16)2-9-19(33)30-18;1-28-14-4-2-3-12(9-14)25-18-15(20(21,22)23)11-24-19(27-18)26-13-5-6-16-17(10-13)30-8-7-29-16;1-2/h3-8,10-11H,2,9H2,1H3,(H,27,32)(H,30,33)(H2,26,28,29,31);2-6,9-11H,7-8H2,1H3,(H2,24,25,26,27);1-2H3.
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 904.87 g/mol, XLogP of 10.61, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 145025640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).