2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C62H68F3N11O4 — CID 145480004

IUPAC2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCC.CCN(CC)CCOc1ccc(Nc2ncc(-c3cccc4ncccc34)c(Nc3ccccc3OC)n2)cc1.CCNCCOc1ccc(Nc2ncc(-c3cccc(C(F)(F)F)c3)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C32H34N6O2.C28H28F3N5O2.C2H6/c1-4-38(5-2)20-21-40-24-17-15-23(16-18-24)35-32-34-22-27(25-10-8-13-28-26(25)11-9-19-33-28)31(37-32)36-29-12-6-7-14-30(29)39-3;1-3-32-15-16-38-22-13-11-21(12-14-22)34-27-33-18-23(19-7-6-8-20(17-19)28(29,30)31)26(36-27)35-24-9-4-5-10-25(24)37-2;1-2/h6-19,22H,4-5,20-21H2,1-3H3,(H2,34,35,36,37);4-14,17-18,32H,3,15-16H2,1-2H3,(H2,33,34,35,36);1-2H3
InChIKeyXEPOLVFWVRJLOL-UHFFFAOYSA-N
MW1088.29 g/mol
LogP14.58
Rot. Bonds23

About 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 145480004) has the molecular formula C62H68F3N11O4 and a molecular weight of 1088.29 g/mol. Its IUPAC name is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID145480004
Molecular FormulaC62H68F3N11O4
Molecular Weight1088.29 g/mol
Exact Mass1087.54
IUPAC Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCC.CCN(CC)CCOc1ccc(Nc2ncc(-c3cccc4ncccc34)c(Nc3ccccc3OC)n2)cc1.CCNCCOc1ccc(Nc2ncc(-c3cccc(C(F)(F)F)c3)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C32H34N6O2.C28H28F3N5O2.C2H6/c1-4-38(5-2)20-21-40-24-17-15-23(16-18-24)35-32-34-22-27(25-10-8-13-28-26(25)11-9-19-33-28)31(37-32)36-29-12-6-7-14-30(29)39-3;1-3-32-15-16-38-22-13-11-21(12-14-22)34-27-33-18-23(19-7-6-8-20(17-19)28(29,30)31)26(36-27)35-24-9-4-5-10-25(24)37-2;1-2/h6-19,22H,4-5,20-21H2,1-3H3,(H2,34,35,36,37);4-14,17-18,32H,3,15-16H2,1-2H3,(H2,33,34,35,36);1-2H3
InChIKeyXEPOLVFWVRJLOL-UHFFFAOYSA-N
XLogP14.58
TPSA164.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.29
LogP ≤ 514.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzo[c,f][2,7]naphthyridine, 14
CID 23648180
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
Dibenzo[c,f][2,7]naphthyridine, 13
CID 23648179
5-(((2-Methylpyridin-3-yl)oxy)methyl)quinazoline-2,4-diamine
CID 137636390
N2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10275985
2-(5-methoxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 68204905
6-(3-morpholin-4-ylphenyl)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 71663850
Dnmt-IN-3
CID 117976176
6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514657
6-fluoro-2-N-(2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514659
US20230399327, Example 18
CID 167049814
N-(2,6-difluorophenyl)-4-(2-methyl-4-(6-(3-morpholinopropoxy)quinazolin-4-ylamino)phenoxy)piperidine-1-carboxamide
CID 44426282

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 145480004) is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CC.CCN(CC)CCOc1ccc(Nc2ncc(-c3cccc4ncccc34)c(Nc3ccccc3OC)n2)cc1.CCNCCOc1ccc(Nc2ncc(-c3cccc(C(F)(F)F)c3)c(Nc3ccccc3OC)n2)cc1.
What is the InChIKey of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XEPOLVFWVRJLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2.C28H28F3N5O2.C2H6/c1-4-38(5-2)20-21-40-24-17-15-23(16-18-24)35-32-34-22-27(25-10-8-13-28-26(25)11-9-19-33-28)31(37-32)36-29-12-6-7-14-30(29)39-3;1-3-32-15-16-38-22-13-11-21(12-14-22)34-27-33-18-23(19-7-6-8-20(17-19)28(29,30)31)26(36-27)35-24-9-4-5-10-25(24)37-2;1-2/h6-19,22H,4-5,20-21H2,1-3H3,(H2,34,35,36,37);4-14,17-18,32H,3,15-16H2,1-2H3,(H2,33,34,35,36);1-2H3.
What are the key properties of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1088.29 g/mol, XLogP of 14.58, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-quinolin-5-ylpyrimidine-2,4-diamine;ethane;2-N-[4-[2-(ethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 145480004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).