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

C18H23N5 — CID 56914411

IUPAC4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1cc(C2CCN(c3ncnc4c3CCNCC4)CC2)ccn1
InChIInChI=1S/C18H23N5/c1-7-19-8-2-14(1)15-5-11-23(12-6-15)18-16-3-9-20-10-4-17(16)21-13-22-18/h1-2,7-8,13,15,20H,3-6,9-12H2
InChIKeyRTTUWKFUFKCSMA-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.94
Rot. Bonds2

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

4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56914411) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56914411
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1cc(C2CCN(c3ncnc4c3CCNCC4)CC2)ccn1
InChIInChI=1S/C18H23N5/c1-7-19-8-2-14(1)15-5-11-23(12-6-15)18-16-3-9-20-10-4-17(16)21-13-22-18/h1-2,7-8,13,15,20H,3-6,9-12H2
InChIKeyRTTUWKFUFKCSMA-UHFFFAOYSA-N
XLogP1.94
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile
CID 70717542
(R)-pyridin-2-yl-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methanol
CID 95894050
7-phenyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline
CID 139402711
4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56906138
5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56886463
4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 154583498
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56889018
N,N-dimethyl-1-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 81223026
6-fluoro-4-(4-pyridin-4-ylpiperidin-1-yl)quinazoline
CID 126810422
4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
CID 87437222
4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 56757156
1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
CID 56902492

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56914411) is 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1cc(C2CCN(c3ncnc4c3CCNCC4)CC2)ccn1.
What is the InChIKey of 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is RTTUWKFUFKCSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-7-19-8-2-14(1)15-5-11-23(12-6-15)18-16-3-9-20-10-4-17(16)21-13-22-18/h1-2,7-8,13,15,20H,3-6,9-12H2.
What are the key properties of 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 309.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56914411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).