11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C31H40N6O3 — CID 137444612

IUPAC11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C4CCC(O)CC4)cc3OC)nc21
InChIInChI=1S/C31H40N6O3/c1-5-36(6-2)17-18-37-26-10-8-7-9-24(26)30(39)35(3)27-20-32-31(34-29(27)37)33-25-16-13-22(19-28(25)40-4)21-11-14-23(38)15-12-21/h7-10,13,16,19-21,23,38H,5-6,11-12,14-15,17-18H2,1-4H3,(H,32,33,34)
InChIKeySUNVOVPIGAQHGD-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.32
Rot. Bonds9

About 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 137444612) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID137444612
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C4CCC(O)CC4)cc3OC)nc21
InChIInChI=1S/C31H40N6O3/c1-5-36(6-2)17-18-37-26-10-8-7-9-24(26)30(39)35(3)27-20-32-31(34-29(27)37)33-25-16-13-22(19-28(25)40-4)21-11-14-23(38)15-12-21/h7-10,13,16,19-21,23,38H,5-6,11-12,14-15,17-18H2,1-4H3,(H,32,33,34)
InChIKeySUNVOVPIGAQHGD-UHFFFAOYSA-N
XLogP5.32
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-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

3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
CID 170453266
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
CID 68992946
3-(2-methoxyphenyl)-N-(2-methoxy-4-piperidin-4-ylphenyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-amine
CID 122648801
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;cyclopropylbenzene
CID 143527323
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 153337342
7-amino-8-ethyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-5-one;hydrochloride
CID 162169609
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
CID 155541660
9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 161116169

Frequently Asked Questions

What is the IUPAC name of 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 137444612) is 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN(CC)CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C4CCC(O)CC4)cc3OC)nc21.
What is the InChIKey of 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is SUNVOVPIGAQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-5-36(6-2)17-18-37-26-10-8-7-9-24(26)30(39)35(3)27-20-32-31(34-29(27)37)33-25-16-13-22(19-28(25)40-4)21-11-14-23(38)15-12-21/h7-10,13,16,19-21,23,38H,5-6,11-12,14-15,17-18H2,1-4H3,(H,32,33,34).
What are the key properties of 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 544.70 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(diethylamino)ethyl]-2-[4-(4-hydroxycyclohexyl)-2-methoxyanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 137444612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).