2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide

C25H26N6O4 — CID 122445009

IUPAC2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide
SMILES[2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(OCCOC)c2)n1
InChIInChI=1S/C25H26N6O4/c1-33-9-10-35-19-12-16(13-27-15-19)11-17-5-3-6-18(29-17)14-28-24(32)23-20-7-4-8-21(34-2)22(20)30-25(26)31-23/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,32)(H2,26,30,31)/i11D2,14D2
InChIKeyBVKYBOZVLITWKN-WDVOAUESSA-N
MW478.55 g/mol
LogP2.56
Rot. Bonds10

About 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide

2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide (PubChem CID 122445009) has the molecular formula C25H26N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide
PubChem CID122445009
Molecular FormulaC25H26N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide
SMILES[2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(OCCOC)c2)n1
InChIInChI=1S/C25H26N6O4/c1-33-9-10-35-19-12-16(13-27-15-19)11-17-5-3-6-18(29-17)14-28-24(32)23-20-7-4-8-21(34-2)22(20)30-25(26)31-23/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,32)(H2,26,30,31)/i11D2,14D2
InChIKeyBVKYBOZVLITWKN-WDVOAUESSA-N
XLogP2.56
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide (CID 122445009) is 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide is [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(OCCOC)c2)n1.
What is the InChIKey of 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
The InChIKey is BVKYBOZVLITWKN-WDVOAUESSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-33-9-10-35-19-12-16(13-27-15-19)11-17-5-3-6-18(29-17)14-28-24(32)23-20-7-4-8-21(34-2)22(20)30-25(26)31-23/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,32)(H2,26,30,31)/i11D2,14D2.
What are the key properties of 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide is sourced from PubChem (CID 122445009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).