N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine

C28H30F3N9O2 — CID 178172260

IUPACN'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine
SMILESCOc1ncnc(C2CC2)c1-c1ncnc(N(CCN)Cc2ccc3c(c2OC)CCCn2cc(C(F)(F)F)nc2-3)n1
InChIInChI=1S/C28H30F3N9O2/c1-41-23-17(7-8-19-18(23)4-3-10-39-13-20(28(29,30)31)37-25(19)39)12-40(11-9-32)27-36-15-34-24(38-27)21-22(16-5-6-16)33-14-35-26(21)42-2/h7-8,13-16H,3-6,9-12,32H2,1-2H3
InChIKeyPDASVBBKEYSQQZ-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.02
Rot. Bonds9

About N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine

N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine (PubChem CID 178172260) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine
PubChem CID178172260
Molecular FormulaC28H30F3N9O2
Molecular Weight581.60 g/mol
Exact Mass581.25
IUPAC NameN'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine
SMILESCOc1ncnc(C2CC2)c1-c1ncnc(N(CCN)Cc2ccc3c(c2OC)CCCn2cc(C(F)(F)F)nc2-3)n1
InChIInChI=1S/C28H30F3N9O2/c1-41-23-17(7-8-19-18(23)4-3-10-39-13-20(28(29,30)31)37-25(19)39)12-40(11-9-32)27-36-15-34-24(38-27)21-22(16-5-6-16)33-14-35-26(21)42-2/h7-8,13-16H,3-6,9-12,32H2,1-2H3
InChIKeyPDASVBBKEYSQQZ-UHFFFAOYSA-N
XLogP4.02
TPSA129.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-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

N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine
CID 178172007
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
CID 170781204
4-[[[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-[[(5R)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]amino]methyl]-2H-phthalazin-1-one
CID 178172235
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650165
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl-sulfamoylamino]-1,3,5-triazine
CID 178172127
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluoro-2-methoxyphenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162378805
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 165401014
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dimethyl-7H-pteridin-6-one
CID 165400903
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 171760225
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,7-dimethyl-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 176758493
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-methylpyrimidine
CID 172586381
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydropteridine
CID 175998678

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine (CID 178172260) is N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine is COc1ncnc(C2CC2)c1-c1ncnc(N(CCN)Cc2ccc3c(c2OC)CCCn2cc(C(F)(F)F)nc2-3)n1.
What is the InChIKey of N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine?
The InChIKey is PDASVBBKEYSQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c1-41-23-17(7-8-19-18(23)4-3-10-39-13-20(28(29,30)31)37-25(19)39)12-40(11-9-32)27-36-15-34-24(38-27)21-22(16-5-6-16)33-14-35-26(21)42-2/h7-8,13-16H,3-6,9-12,32H2,1-2H3.
What are the key properties of N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine?
N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine has a molecular weight of 581.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1,3,5-triazin-2-yl]-N'-[[8-methoxy-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 178172260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).