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

C26H32N6 — CID 59670154

IUPAC2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ccc2c(CN3CCc4cnc(N5CCN(C6CCC6)CC5)nc4CC3)ccnc2c1
InChIInChI=1S/C26H32N6/c1-2-7-25-23(6-1)21(8-11-27-25)19-30-12-9-20-18-28-26(29-24(20)10-13-30)32-16-14-31(15-17-32)22-4-3-5-22/h1-2,6-8,11,18,22H,3-5,9-10,12-17,19H2
InChIKeyDMQMMEKRRDIWQS-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.30
Rot. Bonds4

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

2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59670154) 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-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59670154
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ccc2c(CN3CCc4cnc(N5CCN(C6CCC6)CC5)nc4CC3)ccnc2c1
InChIInChI=1S/C26H32N6/c1-2-7-25-23(6-1)21(8-11-27-25)19-30-12-9-20-18-28-26(29-24(20)10-13-30)32-16-14-31(15-17-32)22-4-3-5-22/h1-2,6-8,11,18,22H,3-5,9-10,12-17,19H2
InChIKeyDMQMMEKRRDIWQS-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

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

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Related Compounds

N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
Sri-9439
CID 446752
[N-(2,4-Diaminopteridin-6-YL)-methyl]-dibenz[B,F]azepine
CID 446744
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
N-benzyl-2-pyridin-4-ylquinazolin-4-amine
CID 921562
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
4-Anilino quinazoline deriv. 18
CID 5328017
4-N-[(2-aminophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328090
2-phenyl-N-(pyridin-4-yl)quinazolin-4-amine
CID 6456587

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59670154) is 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1ccc2c(CN3CCc4cnc(N5CCN(C6CCC6)CC5)nc4CC3)ccnc2c1.
What is the InChIKey of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is DMQMMEKRRDIWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6/c1-2-7-25-23(6-1)21(8-11-27-25)19-30-12-9-20-18-28-26(29-24(20)10-13-30)32-16-14-31(15-17-32)22-4-3-5-22/h1-2,6-8,11,18,22H,3-5,9-10,12-17,19H2.
What are the key properties of 2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-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-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59670154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).