4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C18H29N5 — CID 56906138

IUPAC4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1nc2c(c(N3CCCN(C4CCCC4)CC3)n1)CCNCC2
InChIInChI=1S/C18H29N5/c1-2-5-15(4-1)22-10-3-11-23(13-12-22)18-16-6-8-19-9-7-17(16)20-14-21-18/h14-15,19H,1-13H2
InChIKeyQYJGPVGPLCWBQP-UHFFFAOYSA-N
MW315.47 g/mol
LogP1.62
Rot. Bonds2

About 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56906138) has the molecular formula C18H29N5 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56906138
Molecular FormulaC18H29N5
Molecular Weight315.47 g/mol
Exact Mass315.24
IUPAC Name4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1nc2c(c(N3CCCN(C4CCCC4)CC3)n1)CCNCC2
InChIInChI=1S/C18H29N5/c1-2-5-15(4-1)22-10-3-11-23(13-12-22)18-16-6-8-19-9-7-17(16)20-14-21-18/h14-15,19H,1-13H2
InChIKeyQYJGPVGPLCWBQP-UHFFFAOYSA-N
XLogP1.62
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Related Compounds

4-[4-(azetidin-3-yl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66203164
7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595596
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56889018
(3R,4R)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol
CID 133123778
4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 154583498
4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56914411
4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595343
4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670158
2-[1-(cyclopropylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol;dihydrochloride
CID 154884672
(R)-pyridin-2-yl-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methanol
CID 95894050
1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
CID 143595228
4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670441

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56906138) is 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1nc2c(c(N3CCCN(C4CCCC4)CC3)n1)CCNCC2.
What is the InChIKey of 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is QYJGPVGPLCWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c1-2-5-15(4-1)22-10-3-11-23(13-12-22)18-16-6-8-19-9-7-17(16)20-14-21-18/h14-15,19H,1-13H2.
What are the key properties of 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 315.47 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56906138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).