4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide

C24H32N6O2 — CID 89113168

IUPAC4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
SMILESC=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N1CC
InChIInChI=1S/C24H32N6O2/c1-5-29-16(2)12-13-30(18-8-6-7-9-18)22-20(29)15-26-24(28-22)27-19-11-10-17(23(31)25-3)14-21(19)32-4/h10-11,14-15,18H,2,5-9,12-13H2,1,3-4H3,(H,25,31)(H,26,27,28)
InChIKeyPQGQGNXEUTXQOZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.08
Rot. Bonds6

About 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide

4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide (PubChem CID 89113168) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
PubChem CID89113168
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
SMILESC=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N1CC
InChIInChI=1S/C24H32N6O2/c1-5-29-16(2)12-13-30(18-8-6-7-9-18)22-20(29)15-26-24(28-22)27-19-11-10-17(23(31)25-3)14-21(19)32-4/h10-11,14-15,18H,2,5-9,12-13H2,1,3-4H3,(H,25,31)(H,26,27,28)
InChIKeyPQGQGNXEUTXQOZ-UHFFFAOYSA-N
XLogP4.08
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
CID 25004954
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25002852
2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide
CID 160537467
4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 68869005
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
CID 25003203
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58154129
4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid
CID 68572211

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide (CID 89113168) is 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide is C=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N1CC.
What is the InChIKey of 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide?
The InChIKey is PQGQGNXEUTXQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-5-29-16(2)12-13-30(18-8-6-7-9-18)22-20(29)15-26-24(28-22)27-19-11-10-17(23(31)25-3)14-21(19)32-4/h10-11,14-15,18H,2,5-9,12-13H2,1,3-4H3,(H,25,31)(H,26,27,28).
What are the key properties of 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide?
4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide has a molecular weight of 436.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 89113168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).