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

C28H24F2N6O2 — CID 69218966

IUPACN-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(F)c(F)c1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2
InChIInChI=1S/C28H24F2N6O2/c1-28(2,27(38)32-14-16-3-7-20(29)21(30)11-16)17-4-8-22-24(12-17)36-26(37)19-6-5-18(13-23(19)35-22)34-25-9-10-31-15-33-25/h3-13,15,35H,14H2,1-2H3,(H,32,38)(H,36,37)(H,31,33,34)
InChIKeyHABRAXLWHRDMCL-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.40
Rot. Bonds6

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

N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide (PubChem CID 69218966) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
PubChem CID69218966
Molecular FormulaC28H24F2N6O2
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(F)c(F)c1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2
InChIInChI=1S/C28H24F2N6O2/c1-28(2,27(38)32-14-16-3-7-20(29)21(30)11-16)17-4-8-22-24(12-17)36-26(37)19-6-5-18(13-23(19)35-22)34-25-9-10-31-15-33-25/h3-13,15,35H,14H2,1-2H3,(H,32,38)(H,36,37)(H,31,33,34)
InChIKeyHABRAXLWHRDMCL-UHFFFAOYSA-N
XLogP5.40
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
CID 69219432
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 69227896
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-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 110437648
methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 90721409
2-(3,4-difluoroanilino)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 109169969
4-N-[(3,4-difluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 80805369
2-(3,4-difluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 109169821
6-(3,4-difluoroanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349236
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)pyridine-2-carboxamide
CID 62175967
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide (CID 69218966) is N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide is CC(C)(C(=O)NCc1ccc(F)c(F)c1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
The InChIKey is HABRAXLWHRDMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-28(2,27(38)32-14-16-3-7-20(29)21(30)11-16)17-4-8-22-24(12-17)36-26(37)19-6-5-18(13-23(19)35-22)34-25-9-10-31-15-33-25/h3-13,15,35H,14H2,1-2H3,(H,32,38)(H,36,37)(H,31,33,34).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide has a molecular weight of 514.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 69218966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).