4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C23H37N5O — CID 143595343

IUPAC4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1nc2c(c(N3CCN(C4CCCCC4)CC3)n1)CCN(CC1CCOC1)CC2
InChIInChI=1S/C23H37N5O/c1-2-4-20(5-3-1)27-11-13-28(14-12-27)23-21-6-9-26(16-19-8-15-29-17-19)10-7-22(21)24-18-25-23/h18-20H,1-17H2
InChIKeyHLRKFORLWZIDMM-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.37
Rot. Bonds4

About 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 143595343) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID143595343
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1nc2c(c(N3CCN(C4CCCCC4)CC3)n1)CCN(CC1CCOC1)CC2
InChIInChI=1S/C23H37N5O/c1-2-4-20(5-3-1)27-11-13-28(14-12-27)23-21-6-9-26(16-19-8-15-29-17-19)10-7-22(21)24-18-25-23/h18-20H,1-17H2
InChIKeyHLRKFORLWZIDMM-UHFFFAOYSA-N
XLogP2.37
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine with MolForge

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Related Compounds

7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595596
4-[6-(cyclohexylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 86773294
4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56906138
4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670158
4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670441
7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95896058
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-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24797903
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134071858
4-[4-(azetidin-3-yl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66203164
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
4-(4-cyclohexylpiperazin-1-yl)-6-ethyl-5-fluoropyrimidine
CID 133420970

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 143595343) is 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1nc2c(c(N3CCN(C4CCCCC4)CC3)n1)CCN(CC1CCOC1)CC2.
What is the InChIKey of 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is HLRKFORLWZIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-2-4-20(5-3-1)27-11-13-28(14-12-27)23-21-6-9-26(16-19-8-15-29-17-19)10-7-22(21)24-18-25-23/h18-20H,1-17H2.
What are the key properties of 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 399.58 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 143595343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).