N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide

C25H29N7O3 — CID 53326949

IUPACN-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C25H29N7O3/c1-30(2)13-12-26-23(33)16-10-11-18(21(14-16)35-5)28-25-27-15-20-22(29-25)31(3)19-9-7-6-8-17(19)24(34)32(20)4/h6-11,14-15H,12-13H2,1-5H3,(H,26,33)(H,27,28,29)
InChIKeyGIYVCQVJJYRKEE-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.88
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide

N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide (PubChem CID 53326949) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide
PubChem CID53326949
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C25H29N7O3/c1-30(2)13-12-26-23(33)16-10-11-18(21(14-16)35-5)28-25-27-15-20-22(29-25)31(3)19-9-7-6-8-17(19)24(34)32(20)4/h6-11,14-15H,12-13H2,1-5H3,(H,26,33)(H,27,28,29)
InChIKeyGIYVCQVJJYRKEE-UHFFFAOYSA-N
XLogP2.88
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide 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

Bi 2536
CID 11364421
Tak-960
CID 53357478
Ro3280
CID 25015677
Volasertib
CID 10461508
Xmd17-109
CID 71604307
2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
Gne-7915
CID 58539171
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
Nevirapin 2,4-Disubstituted deriv. 13d
CID 464571
2-((2-((5-(2-(Dimethylamino)-N-methylacetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25218573
4-{[(7r)-9-Cyclopentyl-7-Ethenyl-7-Fluoro-5-Methyl-6-Oxo-6,7,8,9-Tetrahydro-5h-Pyrimido[4,5-B][1,4]diazepin-2-Yl]amino}-3-Methoxy-N-(4-Methylpiperazin-1-Yl)benzamide
CID 25253376
Xmd8-92
CID 46843772

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide (CID 53326949) is N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide is COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide?
The InChIKey is GIYVCQVJJYRKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-30(2)13-12-26-23(33)16-10-11-18(21(14-16)35-5)28-25-27-15-20-22(29-25)31(3)19-9-7-6-8-17(19)24(34)32(20)4/h6-11,14-15H,12-13H2,1-5H3,(H,26,33)(H,27,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide?
N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide has a molecular weight of 475.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzamide is sourced from PubChem (CID 53326949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).