2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C29H25F3N6O2 — CID 69219574

IUPAC2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)(C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2
InChIInChI=1S/C29H25F3N6O2/c1-28(2,27(40)34-15-17-4-3-5-19(12-17)29(30,31)32)18-6-9-22-24(13-18)38-26(39)21-8-7-20(14-23(21)37-22)36-25-10-11-33-16-35-25/h3-14,16,37H,15H2,1-2H3,(H,34,40)(H,38,39)(H,33,35,36)
InChIKeyAOGUOISGXXPIDO-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.14
Rot. Bonds6

About 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 69219574) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID69219574
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)(C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2
InChIInChI=1S/C29H25F3N6O2/c1-28(2,27(40)34-15-17-4-3-5-19(12-17)29(30,31)32)18-6-9-22-24(13-18)38-26(39)21-8-7-20(14-23(21)37-22)36-25-10-11-33-16-35-25/h3-14,16,37H,15H2,1-2H3,(H,34,40)(H,38,39)(H,33,35,36)
InChIKeyAOGUOISGXXPIDO-UHFFFAOYSA-N
XLogP6.14
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide 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-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
CID 69219432
2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219378
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
N-(pyridin-4-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109158163
N-[(3-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109347230
2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092673
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
2,2-dimethyl-N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide
CID 110178309
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 74246545
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108963741
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 69219574) is 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)(C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2.
What is the InChIKey of 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is AOGUOISGXXPIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-28(2,27(40)34-15-17-4-3-5-19(12-17)29(30,31)32)18-6-9-22-24(13-18)38-26(39)21-8-7-20(14-23(21)37-22)36-25-10-11-33-16-35-25/h3-14,16,37H,15H2,1-2H3,(H,34,40)(H,38,39)(H,33,35,36).
What are the key properties of 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 546.55 g/mol, XLogP of 6.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 69219574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).