2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one

C21H22ClN9O2 — CID 90356657

IUPAC2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
SMILESNc1nc(N2CCCC2c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C21H22ClN9O2/c22-12-3-1-4-13-15(12)20(32)31(29-7-9-33-10-8-29)18(26-13)14-5-2-6-30(14)19-16-17(25-11-24-16)27-21(23)28-19/h1,3-4,11,14H,2,5-10H2,(H3,23,24,25,27,28)
InChIKeyHGFGKIBAZAMBJG-UHFFFAOYSA-N
MW467.92 g/mol
LogP1.61
Rot. Bonds3

About 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one

2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one (PubChem CID 90356657) has the molecular formula C21H22ClN9O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
PubChem CID90356657
Molecular FormulaC21H22ClN9O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC Name2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
SMILESNc1nc(N2CCCC2c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C21H22ClN9O2/c22-12-3-1-4-13-15(12)20(32)31(29-7-9-33-10-8-29)18(26-13)14-5-2-6-30(14)19-16-17(25-11-24-16)27-21(23)28-19/h1,3-4,11,14H,2,5-10H2,(H3,23,24,25,27,28)
InChIKeyHGFGKIBAZAMBJG-UHFFFAOYSA-N
XLogP1.61
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-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 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one (CID 90356657) is 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one is Nc1nc(N2CCCC2c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one?
The InChIKey is HGFGKIBAZAMBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN9O2/c22-12-3-1-4-13-15(12)20(32)31(29-7-9-33-10-8-29)18(26-13)14-5-2-6-30(14)19-16-17(25-11-24-16)27-21(23)28-19/h1,3-4,11,14H,2,5-10H2,(H3,23,24,25,27,28).
What are the key properties of 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one?
2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one has a molecular weight of 467.92 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 90356657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).