2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C26H32N6 — CID 59670396

IUPAC2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ccc2ncc(CN3CCc4cnc(N5CCN(C6CCC6)CC5)nc4CC3)cc2c1
InChIInChI=1S/C26H32N6/c1-2-7-24-21(4-1)16-20(17-27-24)19-30-10-8-22-18-28-26(29-25(22)9-11-30)32-14-12-31(13-15-32)23-5-3-6-23/h1-2,4,7,16-18,23H,3,5-6,8-15,19H2
InChIKeyXZPSLRHFWZFGCV-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.30
Rot. Bonds4

About 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59670396) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59670396
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ccc2ncc(CN3CCc4cnc(N5CCN(C6CCC6)CC5)nc4CC3)cc2c1
InChIInChI=1S/C26H32N6/c1-2-7-24-21(4-1)16-20(17-27-24)19-30-10-8-22-18-28-26(29-25(22)9-11-30)32-14-12-31(13-15-32)23-5-3-6-23/h1-2,4,7,16-18,23H,3,5-6,8-15,19H2
InChIKeyXZPSLRHFWZFGCV-UHFFFAOYSA-N
XLogP3.30
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59670396) is 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1ccc2ncc(CN3CCc4cnc(N5CCN(C6CCC6)CC5)nc4CC3)cc2c1.
What is the InChIKey of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is XZPSLRHFWZFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6/c1-2-7-24-21(4-1)16-20(17-27-24)19-30-10-8-22-18-28-26(29-25(22)9-11-30)32-14-12-31(13-15-32)23-5-3-6-23/h1-2,4,7,16-18,23H,3,5-6,8-15,19H2.
What are the key properties of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 428.58 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59670396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).