4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine

C22H33N5 — CID 66904114

IUPAC4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine
SMILESCC(C)CN1CC[C@@H](Nc2nc(N3CCCCCC3)c3ccccc3n2)C1
InChIInChI=1S/C22H33N5/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/h5-6,9-10,17-18H,3-4,7-8,11-16H2,1-2H3,(H,23,24,25)/t18-/m1/s1
InChIKeyOEDWZIQTLHEUSH-GOSISDBHSA-N
MW367.54 g/mol
LogP4.15
Rot. Bonds5

About 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine

4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine (PubChem CID 66904114) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine
PubChem CID66904114
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine
SMILESCC(C)CN1CC[C@@H](Nc2nc(N3CCCCCC3)c3ccccc3n2)C1
InChIInChI=1S/C22H33N5/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/h5-6,9-10,17-18H,3-4,7-8,11-16H2,1-2H3,(H,23,24,25)/t18-/m1/s1
InChIKeyOEDWZIQTLHEUSH-GOSISDBHSA-N
XLogP4.15
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine (CID 66904114) is 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine is CC(C)CN1CC[C@@H](Nc2nc(N3CCCCCC3)c3ccccc3n2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine?
The InChIKey is OEDWZIQTLHEUSH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33N5/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/h5-6,9-10,17-18H,3-4,7-8,11-16H2,1-2H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine?
4-(azepan-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine has a molecular weight of 367.54 g/mol, XLogP of 4.15, 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-(2-methylpropyl)pyrrolidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 66904114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).