4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

C22H37N5 — CID 66904487

IUPAC4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCC(C)CN1CC[C@H](Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1
InChIInChI=1S/C22H37N5/c1-17(2)15-26-14-11-18(16-26)23-22-24-20-10-6-5-9-19(20)21(25-22)27-12-7-3-4-8-13-27/h17-18H,3-16H2,1-2H3,(H,23,24,25)/t18-/m0/s1
InChIKeyYSSXBRDNUSBTJG-SFHVURJKSA-N
MW371.57 g/mol
LogP3.88
Rot. Bonds5

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

4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 66904487) has the molecular formula C22H37N5 and a molecular weight of 371.57 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID66904487
Molecular FormulaC22H37N5
Molecular Weight371.57 g/mol
Exact Mass371.30
IUPAC Name4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCC(C)CN1CC[C@H](Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1
InChIInChI=1S/C22H37N5/c1-17(2)15-26-14-11-18(16-26)23-22-24-20-10-6-5-9-19(20)21(25-22)27-12-7-3-4-8-13-27/h17-18H,3-16H2,1-2H3,(H,23,24,25)/t18-/m0/s1
InChIKeyYSSXBRDNUSBTJG-SFHVURJKSA-N
XLogP3.88
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-[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-benzylpyrrolidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903055
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-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66902937
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-pyrrolidin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903038
4-(azepan-1-yl)-N-(piperidin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66902692
(3S)-1-(2-methylpropyl)-N-propan-2-ylpyrrolidin-3-amine
CID 164836687

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (CID 66904487) is 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is CC(C)CN1CC[C@H](Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is YSSXBRDNUSBTJG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H37N5/c1-17(2)15-26-14-11-18(16-26)23-22-24-20-10-6-5-9-19(20)21(25-22)27-12-7-3-4-8-13-27/h17-18H,3-16H2,1-2H3,(H,23,24,25)/t18-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 371.57 g/mol, XLogP of 3.88, 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-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 66904487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).