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

C26H33N5 — CID 77215106

IUPAC4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine
SMILESc1ccc(CN2CCCC(Nc3nc(N4CCCCCC4)c4ccccc4n3)C2)cc1
InChIInChI=1S/C26H33N5/c1-2-9-18-31(17-8-1)25-23-14-6-7-15-24(23)28-26(29-25)27-22-13-10-16-30(20-22)19-21-11-4-3-5-12-21/h3-7,11-12,14-15,22H,1-2,8-10,13,16-20H2,(H,27,28,29)
InChIKeyPDVOYGAYOWRJNH-UHFFFAOYSA-N
MW415.59 g/mol
LogP5.09
Rot. Bonds5

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

4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine (PubChem CID 77215106) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine
PubChem CID77215106
Molecular FormulaC26H33N5
Molecular Weight415.59 g/mol
Exact Mass415.27
IUPAC Name4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine
SMILESc1ccc(CN2CCCC(Nc3nc(N4CCCCCC4)c4ccccc4n3)C2)cc1
InChIInChI=1S/C26H33N5/c1-2-9-18-31(17-8-1)25-23-14-6-7-15-24(23)28-26(29-25)27-22-13-10-16-30(20-22)19-21-11-4-3-5-12-21/h3-7,11-12,14-15,22H,1-2,8-10,13,16-20H2,(H,27,28,29)
InChIKeyPDVOYGAYOWRJNH-UHFFFAOYSA-N
XLogP5.09
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[(3R)-1-benzylpiperidin-3-yl]quinazoline-2,4-diamine
CID 99780455
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66902937
4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904684
4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine
CID 66904114
4-(azepan-1-yl)-N-[(3S)-1-cyclohexylazepan-3-yl]quinazolin-2-amine
CID 66904161
4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903055
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
N-(1-benzylpiperidin-3-yl)-5-fluoropyrimidin-2-amine
CID 115749931
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
N-(1-benzylpiperidin-3-yl)-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine
CID 71738605
4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(2-piperidin-1-ylethyl)quinazolin-2-amine
CID 66903127
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine (CID 77215106) is 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine is c1ccc(CN2CCCC(Nc3nc(N4CCCCCC4)c4ccccc4n3)C2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine?
The InChIKey is PDVOYGAYOWRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5/c1-2-9-18-31(17-8-1)25-23-14-6-7-15-24(23)28-26(29-25)27-22-13-10-16-30(20-22)19-21-11-4-3-5-12-21/h3-7,11-12,14-15,22H,1-2,8-10,13,16-20H2,(H,27,28,29).
What are the key properties of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine?
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine has a molecular weight of 415.59 g/mol, XLogP of 5.09, 5 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-(1-benzylpiperidin-3-yl)quinazolin-2-amine is sourced from PubChem (CID 77215106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).