4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine

C21H31N5 — CID 66903021

IUPAC4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
SMILESc1ccc2c(N3CCCCCC3)nc(NCCCN3CCCC3)nc2c1
InChIInChI=1S/C21H31N5/c1-2-6-17-26(16-5-1)20-18-10-3-4-11-19(18)23-21(24-20)22-12-9-15-25-13-7-8-14-25/h3-4,10-11H,1-2,5-9,12-17H2,(H,22,23,24)
InChIKeyAOJZJULFLUUYLI-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.91
Rot. Bonds6

About 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine

4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine (PubChem CID 66903021) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
PubChem CID66903021
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
SMILESc1ccc2c(N3CCCCCC3)nc(NCCCN3CCCC3)nc2c1
InChIInChI=1S/C21H31N5/c1-2-6-17-26(16-5-1)20-18-10-3-4-11-19(18)23-21(24-20)22-12-9-15-25-13-7-8-14-25/h3-4,10-11H,1-2,5-9,12-17H2,(H,22,23,24)
InChIKeyAOJZJULFLUUYLI-UHFFFAOYSA-N
XLogP3.91
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(azocan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
CID 66902985
3-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]propan-1-ol
CID 50947927
4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(2-piperidin-1-ylethyl)quinazolin-2-amine
CID 66903127
N',N'-dimethyl-N-(4-piperidin-1-ylquinazolin-2-yl)ethane-1,2-diamine
CID 66903519
2-[2-[[4-(azocan-1-yl)quinazolin-2-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol
CID 66903579
2-N,4-N-bis(2-piperidin-1-ylethyl)quinazoline-2,4-diamine
CID 66904247
4-N-(3,5-dichlorophenyl)-2-N-(3-piperidin-1-ylpropyl)quinazoline-2,4-diamine
CID 12703339
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125
N-(2-piperidin-1-ylethyl)acridin-9-amine
CID 4976664

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine (CID 66903021) is 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine is c1ccc2c(N3CCCCCC3)nc(NCCCN3CCCC3)nc2c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine?
The InChIKey is AOJZJULFLUUYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-2-6-17-26(16-5-1)20-18-10-3-4-11-19(18)23-21(24-20)22-12-9-15-25-13-7-8-14-25/h3-4,10-11H,1-2,5-9,12-17H2,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine?
4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine has a molecular weight of 353.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine is sourced from PubChem (CID 66903021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).