6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C20H33N7O2 — CID 134790343

IUPAC6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c(NCCN3CCOCC3)ncnc21
InChIInChI=1S/C20H33N7O2/c1-25-14-18(28)27(16-3-2-5-21-6-4-16)13-17-19(23-15-24-20(17)25)22-7-8-26-9-11-29-12-10-26/h15-16,21H,2-14H2,1H3,(H,22,23,24)
InChIKeyLCFKEBJCDXMSCG-UHFFFAOYSA-N
MW403.53 g/mol
LogP0.14
Rot. Bonds5

About 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134790343) has the molecular formula C20H33N7O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134790343
Molecular FormulaC20H33N7O2
Molecular Weight403.53 g/mol
Exact Mass403.27
IUPAC Name6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c(NCCN3CCOCC3)ncnc21
InChIInChI=1S/C20H33N7O2/c1-25-14-18(28)27(16-3-2-5-21-6-4-16)13-17-19(23-15-24-20(17)25)22-7-8-26-9-11-29-12-10-26/h15-16,21H,2-14H2,1H3,(H,22,23,24)
InChIKeyLCFKEBJCDXMSCG-UHFFFAOYSA-N
XLogP0.14
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(azepan-4-yl)-4-(3-ethoxypropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788418
6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134787244
9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791013
9-methyl-4-(3-propan-2-yloxypropylamino)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788794
6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788613
4-(2,6-dimethylpiperidin-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155900024
6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792276
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789169
4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789044
4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134795415
cyclopropyl-[4-(2-morpholin-4-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56876629
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134790343) is 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNCC2)Cc2c(NCCN3CCOCC3)ncnc21.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is LCFKEBJCDXMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O2/c1-25-14-18(28)27(16-3-2-5-21-6-4-16)13-17-19(23-15-24-20(17)25)22-7-8-26-9-11-29-12-10-26/h15-16,21H,2-14H2,1H3,(H,22,23,24).
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 403.53 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134790343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).