1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one

C21H26N6O — CID 50953880

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one
SMILESCCCC(Nc1ncnc2ccccc12)C(=O)N1CC(n2nc(C)cc2C)C1
InChIInChI=1S/C21H26N6O/c1-4-7-19(24-20-17-8-5-6-9-18(17)22-13-23-20)21(28)26-11-16(12-26)27-15(3)10-14(2)25-27/h5-6,8-10,13,16,19H,4,7,11-12H2,1-3H3,(H,22,23,24)
InChIKeyKUGKNRPZLBMEOG-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.11
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one

1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one (PubChem CID 50953880) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one
PubChem CID50953880
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one
SMILESCCCC(Nc1ncnc2ccccc12)C(=O)N1CC(n2nc(C)cc2C)C1
InChIInChI=1S/C21H26N6O/c1-4-7-19(24-20-17-8-5-6-9-18(17)22-13-23-20)21(28)26-11-16(12-26)27-15(3)10-14(2)25-27/h5-6,8-10,13,16,19H,4,7,11-12H2,1-3H3,(H,22,23,24)
InChIKeyKUGKNRPZLBMEOG-UHFFFAOYSA-N
XLogP3.11
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one (CID 50953880) is 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one is CCCC(Nc1ncnc2ccccc12)C(=O)N1CC(n2nc(C)cc2C)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one?
The InChIKey is KUGKNRPZLBMEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-4-7-19(24-20-17-8-5-6-9-18(17)22-13-23-20)21(28)26-11-16(12-26)27-15(3)10-14(2)25-27/h5-6,8-10,13,16,19H,4,7,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one?
1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one has a molecular weight of 378.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one is sourced from PubChem (CID 50953880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).