2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline

C21H25N5 — CID 133401235

IUPAC2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline
SMILESCCCc1cc(N2CCCN(c3ncccn3)CC2)c2ccccc2n1
InChIInChI=1S/C21H25N5/c1-2-7-17-16-20(18-8-3-4-9-19(18)24-17)25-12-6-13-26(15-14-25)21-22-10-5-11-23-21/h3-5,8-11,16H,2,6-7,12-15H2,1H3
InChIKeyPOXXFJBOSKFJOI-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.69
Rot. Bonds4

About 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline

2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline (PubChem CID 133401235) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline.

Molecular Properties

Compound Name2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline
PubChem CID133401235
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline
SMILESCCCc1cc(N2CCCN(c3ncccn3)CC2)c2ccccc2n1
InChIInChI=1S/C21H25N5/c1-2-7-17-16-20(18-8-3-4-9-19(18)24-17)25-12-6-13-26(15-14-25)21-22-10-5-11-23-21/h3-5,8-11,16H,2,6-7,12-15H2,1H3
InChIKeyPOXXFJBOSKFJOI-UHFFFAOYSA-N
XLogP3.69
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(2-propylquinolin-4-yl)piperidin-3-yl]methyl]morpholine
CID 133401776
2-propyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]quinoline
CID 133401378
N,N-dimethyl-1-(2-propylquinolin-4-yl)piperidine-3-carboxamide
CID 133405148
4-(2-ethylquinolin-4-yl)thiomorpholine
CID 133400472
4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylquinoline
CID 133402712
1-[4-(azepan-1-yl)quinolin-2-yl]-N-methylmethanamine
CID 63374160
7-(2-propylquinolin-4-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 133412371
2-pyridin-2-yl-4-pyrrolidin-1-ylquinoline;hydrate
CID 51057895
1-[4-(4-ethylpiperazin-1-yl)quinolin-2-yl]-N-methylmethanamine
CID 63374122
(4-thiomorpholin-4-ylquinolin-2-yl)methanamine
CID 63373907
2-(1-methylpyrazol-4-yl)-4-(2-propylquinolin-4-yl)morpholine
CID 133412215
[4-(4-methylpiperidin-1-yl)quinolin-2-yl]methanamine
CID 63374155

Frequently Asked Questions

What is the IUPAC name of 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline?
The IUPAC name of 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline (CID 133401235) is 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline.
What is the SMILES notation for 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline?
The canonical SMILES for 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline is CCCc1cc(N2CCCN(c3ncccn3)CC2)c2ccccc2n1.
What is the InChIKey of 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline?
The InChIKey is POXXFJBOSKFJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-2-7-17-16-20(18-8-3-4-9-19(18)24-17)25-12-6-13-26(15-14-25)21-22-10-5-11-23-21/h3-5,8-11,16H,2,6-7,12-15H2,1H3.
What are the key properties of 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline?
2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline has a molecular weight of 347.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline is sourced from PubChem (CID 133401235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).