2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C24H29N5O2S — CID 138607935

IUPAC2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCC[C@@H](OCc1cccc(N2CCN(C)c3nc(C)ncc3C2=O)c1)c1sccc1NC
InChIInChI=1S/C24H29N5O2S/c1-5-21(22-20(25-3)9-12-32-22)31-15-17-7-6-8-18(13-17)29-11-10-28(4)23-19(24(29)30)14-26-16(2)27-23/h6-9,12-14,21,25H,5,10-11,15H2,1-4H3/t21-/m1/s1
InChIKeyMZFWNCASPRJYHJ-OAQYLSRUSA-N
MW451.60 g/mol
LogP4.65
Rot. Bonds7

About 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 138607935) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID138607935
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCC[C@@H](OCc1cccc(N2CCN(C)c3nc(C)ncc3C2=O)c1)c1sccc1NC
InChIInChI=1S/C24H29N5O2S/c1-5-21(22-20(25-3)9-12-32-22)31-15-17-7-6-8-18(13-17)29-11-10-28(4)23-19(24(29)30)14-26-16(2)27-23/h6-9,12-14,21,25H,5,10-11,15H2,1-4H3/t21-/m1/s1
InChIKeyMZFWNCASPRJYHJ-OAQYLSRUSA-N
XLogP4.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one 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

6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420035
9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 161330599
2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158812739
2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene
CID 145396015
6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146401277
tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
CID 138633066
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
CID 138608034
2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158023036
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
CID 138608019
2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane
CID 145395801
2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
CID 146401251

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 138607935) is 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CC[C@@H](OCc1cccc(N2CCN(C)c3nc(C)ncc3C2=O)c1)c1sccc1NC.
What is the InChIKey of 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is MZFWNCASPRJYHJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-5-21(22-20(25-3)9-12-32-22)31-15-17-7-6-8-18(13-17)29-11-10-28(4)23-19(24(29)30)14-26-16(2)27-23/h6-9,12-14,21,25H,5,10-11,15H2,1-4H3/t21-/m1/s1.
What are the key properties of 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 451.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 138607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).