2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide

C24H22FN5O4 — CID 122444957

IUPAC2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
SMILES[2H]C([2H])(NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc(Oc2ccc(OCCOC)cc2)n1
InChIInChI=1S/C24H22FN5O4/c1-32-12-13-33-16-8-10-17(11-9-16)34-20-7-2-4-15(28-20)14-27-23(31)22-18-5-3-6-19(25)21(18)29-24(26)30-22/h2-11H,12-14H2,1H3,(H,27,31)(H2,26,29,30)/i14D2
InChIKeyPAPWCXBNFNOJFO-FNHLFAINSA-N
MW465.48 g/mol
LogP3.49
Rot. Bonds9

About 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide

2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide (PubChem CID 122444957) has the molecular formula C24H22FN5O4 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
PubChem CID122444957
Molecular FormulaC24H22FN5O4
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
SMILES[2H]C([2H])(NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc(Oc2ccc(OCCOC)cc2)n1
InChIInChI=1S/C24H22FN5O4/c1-32-12-13-33-16-8-10-17(11-9-16)34-20-7-2-4-15(28-20)14-27-23(31)22-18-5-3-6-19(25)21(18)29-24(26)30-22/h2-11H,12-14H2,1H3,(H,27,31)(H2,26,29,30)/i14D2
InChIKeyPAPWCXBNFNOJFO-FNHLFAINSA-N
XLogP3.49
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide (CID 122444957) is 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide is [2H]C([2H])(NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc(Oc2ccc(OCCOC)cc2)n1.
What is the InChIKey of 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
The InChIKey is PAPWCXBNFNOJFO-FNHLFAINSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-32-12-13-33-16-8-10-17(11-9-16)34-20-7-2-4-15(28-20)14-27-23(31)22-18-5-3-6-19(25)21(18)29-24(26)30-22/h2-11H,12-14H2,1H3,(H,27,31)(H2,26,29,30)/i14D2.
What are the key properties of 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[dideuterio-[6-[4-(2-methoxyethoxy)phenoxy]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide is sourced from PubChem (CID 122444957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).