7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one

C22H23F2N5O2 — CID 123925877

IUPAC7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one
SMILES[H]/N=C(/Cc1nc2cc(-c3ccc(N)nc3)ccc2c(=O)n1CC(F)F)C1CCOCC1
InChIInChI=1S/C22H23F2N5O2/c23-19(24)12-29-21(10-17(25)13-5-7-31-8-6-13)28-18-9-14(1-3-16(18)22(29)30)15-2-4-20(26)27-11-15/h1-4,9,11,13,19,25H,5-8,10,12H2,(H2,26,27)/b25-17-
InChIKeyHJVMWSYPBIDVOG-UQQQWYQISA-N
MW427.46 g/mol
LogP3.29
Rot. Bonds6

About 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one

7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one (PubChem CID 123925877) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one
PubChem CID123925877
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one
SMILES[H]/N=C(/Cc1nc2cc(-c3ccc(N)nc3)ccc2c(=O)n1CC(F)F)C1CCOCC1
InChIInChI=1S/C22H23F2N5O2/c23-19(24)12-29-21(10-17(25)13-5-7-31-8-6-13)28-18-9-14(1-3-16(18)22(29)30)15-2-4-20(26)27-11-15/h1-4,9,11,13,19,25H,5-8,10,12H2,(H2,26,27)/b25-17-
InChIKeyHJVMWSYPBIDVOG-UQQQWYQISA-N
XLogP3.29
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one with MolForge

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Related Compounds

2-fluoro-N-{2-[5-methyl-6-(morpholin-4-yl)pyridin-3-yl]propan-2-yl}-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 16748745
2-fluoro-N-{2-[6-(morpholin-4-yl)pyridin-3-yl]propan-2-yl}-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 9912093
N-{2-[2-(dimethylamino)pyridin-4-yl]propan-2-yl}-2-fluoro-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 16748145
N-{2-[6-(dimethylamino)pyridin-3-yl]propan-2-yl}-2-fluoro-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 16748529
9-oxo-N-pyridin-2-yl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979832
12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 25163704
[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 71457442
N-(2-carbamoylphenyl)-2-(piperidin-1-yl)pyridine-3-carboxamide
CID 2997445
4-cyclopropyl-N-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 11327582
6-(3-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569925
6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44570119
6-(3-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570574

Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one (CID 123925877) is 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one is [H]/N=C(/Cc1nc2cc(-c3ccc(N)nc3)ccc2c(=O)n1CC(F)F)C1CCOCC1.
What is the InChIKey of 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one?
The InChIKey is HJVMWSYPBIDVOG-UQQQWYQISA-N. The full InChI is InChI=1S/C22H23F2N5O2/c23-19(24)12-29-21(10-17(25)13-5-7-31-8-6-13)28-18-9-14(1-3-16(18)22(29)30)15-2-4-20(26)27-11-15/h1-4,9,11,13,19,25H,5-8,10,12H2,(H2,26,27)/b25-17-.
What are the key properties of 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one?
7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one has a molecular weight of 427.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-pyridinyl)-3-(2,2-difluoroethyl)-2-[2-imino-2-(oxan-4-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 123925877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).