1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one

C27H28N6O3 — CID 160894867

IUPAC1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one
SMILES[2H]C([2H])(CC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(N3CCOCC3)c2)n1
InChIInChI=1S/C27H28N6O3/c1-35-24-7-3-6-22-25(31-27(28)32-26(22)24)23(34)9-8-19-4-2-5-20(30-19)14-18-15-21(17-29-16-18)33-10-12-36-13-11-33/h2-7,15-17H,8-14H2,1H3,(H2,28,31,32)/i8D2,14D2
InChIKeySOSUNEBUIXYZFL-RADXENCNSA-N
MW488.58 g/mol
LogP3.25
Rot. Bonds8

About 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one

1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one (PubChem CID 160894867) has the molecular formula C27H28N6O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one
PubChem CID160894867
Molecular FormulaC27H28N6O3
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one
SMILES[2H]C([2H])(CC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(N3CCOCC3)c2)n1
InChIInChI=1S/C27H28N6O3/c1-35-24-7-3-6-22-25(31-27(28)32-26(22)24)23(34)9-8-19-4-2-5-20(30-19)14-18-15-21(17-29-16-18)33-10-12-36-13-11-33/h2-7,15-17H,8-14H2,1H3,(H2,28,31,32)/i8D2,14D2
InChIKeySOSUNEBUIXYZFL-RADXENCNSA-N
XLogP3.25
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one (CID 160894867) is 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one is [2H]C([2H])(CC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(N3CCOCC3)c2)n1.
What is the InChIKey of 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one?
The InChIKey is SOSUNEBUIXYZFL-RADXENCNSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-35-24-7-3-6-22-25(31-27(28)32-26(22)24)23(34)9-8-19-4-2-5-20(30-19)14-18-15-21(17-29-16-18)33-10-12-36-13-11-33/h2-7,15-17H,8-14H2,1H3,(H2,28,31,32)/i8D2,14D2.
What are the key properties of 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one?
1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one has a molecular weight of 488.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-8-methoxyquinazolin-4-yl)-3,3-dideuterio-3-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 160894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).