4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

C27H39N5 — CID 66904684

IUPAC4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESc1ccc(CN2CCCC[C@@H](Nc3nc4c(c(N5CCCCCC5)n3)CCCC4)C2)cc1
InChIInChI=1S/C27H39N5/c1-2-10-19-32(18-9-1)26-24-15-6-7-16-25(24)29-27(30-26)28-23-14-8-11-17-31(21-23)20-22-12-4-3-5-13-22/h3-5,12-13,23H,1-2,6-11,14-21H2,(H,28,29,30)/t23-/m1/s1
InChIKeyORQSTKBZBYGYPL-HSZRJFAPSA-N
MW433.64 g/mol
LogP5.20
Rot. Bonds5

About 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 66904684) has the molecular formula C27H39N5 and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID66904684
Molecular FormulaC27H39N5
Molecular Weight433.64 g/mol
Exact Mass433.32
IUPAC Name4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESc1ccc(CN2CCCC[C@@H](Nc3nc4c(c(N5CCCCCC5)n3)CCCC4)C2)cc1
InChIInChI=1S/C27H39N5/c1-2-10-19-32(18-9-1)26-24-15-6-7-16-25(24)29-27(30-26)28-23-14-8-11-17-31(21-23)20-22-12-4-3-5-13-22/h3-5,12-13,23H,1-2,6-11,14-21H2,(H,28,29,30)/t23-/m1/s1
InChIKeyORQSTKBZBYGYPL-HSZRJFAPSA-N
XLogP5.20
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine with MolForge

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Related Compounds

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-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903055
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine
CID 77215106
4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904487
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66903750
4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66902638
4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903000
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 23086368
4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66904310
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 71858582
2-N-[(3R)-1-benzylpiperidin-3-yl]quinazoline-2,4-diamine
CID 99780455

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (CID 66904684) is 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is c1ccc(CN2CCCC[C@@H](Nc3nc4c(c(N5CCCCCC5)n3)CCCC4)C2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is ORQSTKBZBYGYPL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39N5/c1-2-10-19-32(18-9-1)26-24-15-6-7-16-25(24)29-27(30-26)28-23-14-8-11-17-31(21-23)20-22-12-4-3-5-13-22/h3-5,12-13,23H,1-2,6-11,14-21H2,(H,28,29,30)/t23-/m1/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 433.64 g/mol, XLogP of 5.20, 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-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 66904684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).