7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine

C25H27FN6O — CID 78111250

IUPAC7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine
SMILESCc1nc(N)nc2c1C(=NOC1CCNCC1)CC(c1ccc(F)cc1-c1cccnc1)C2
InChIInChI=1S/C25H27FN6O/c1-15-24-22(31-25(27)30-15)11-17(12-23(24)32-33-19-6-9-28-10-7-19)20-5-4-18(26)13-21(20)16-3-2-8-29-14-16/h2-5,8,13-14,17,19,28H,6-7,9-12H2,1H3,(H2,27,30,31)
InChIKeyOTAFMENDQSWXDA-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.77
Rot. Bonds4

About 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine

7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine (PubChem CID 78111250) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine.

Molecular Properties

Compound Name7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine
PubChem CID78111250
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine
SMILESCc1nc(N)nc2c1C(=NOC1CCNCC1)CC(c1ccc(F)cc1-c1cccnc1)C2
InChIInChI=1S/C25H27FN6O/c1-15-24-22(31-25(27)30-15)11-17(12-23(24)32-33-19-6-9-28-10-7-19)20-5-4-18(26)13-21(20)16-3-2-8-29-14-16/h2-5,8,13-14,17,19,28H,6-7,9-12H2,1H3,(H2,27,30,31)
InChIKeyOTAFMENDQSWXDA-UHFFFAOYSA-N
XLogP3.77
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
CID 71558410
(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
CID 71558560
5-[3-(dimethylamino)propoxyimino]-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
CID 76750908
N-[2-amino-4-methyl-7-(2-pyridin-3-ylphenyl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
CID 76750889
(5E)-7-[4-fluoro-2-(2-fluoro-3-pyridinyl)phenyl]-5-methoxyimino-4-methyl-7,8-dihydro-6H-quinazolin-2-amine;(5E,7R)-7-[4-fluoro-2-(2-fluoro-3-pyridinyl)phenyl]-5-methoxyimino-4-methyl-7,8-dihydro-6H-quinazolin-2-amine;(5E,7S)-7-[4-fluoro-2-(2-fluoro-3-pyridinyl)phenyl]-5-methoxyimino-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
CID 172944541
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid
CID 74943084
5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
CID 87549235
2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol
CID 74943170
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine
CID 68629309
N-[2-amino-4-methyl-7-(2-phenylphenyl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
CID 76750894
2-amino-6-benzyl-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 67237434
(2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol
CID 91243407

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine?
The IUPAC name of 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine (CID 78111250) is 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine.
What is the SMILES notation for 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine?
The canonical SMILES for 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine is Cc1nc(N)nc2c1C(=NOC1CCNCC1)CC(c1ccc(F)cc1-c1cccnc1)C2.
What is the InChIKey of 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine?
The InChIKey is OTAFMENDQSWXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-15-24-22(31-25(27)30-15)11-17(12-23(24)32-33-19-6-9-28-10-7-19)20-5-4-18(26)13-21(20)16-3-2-8-29-14-16/h2-5,8,13-14,17,19,28H,6-7,9-12H2,1H3,(H2,27,30,31).
What are the key properties of 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine?
7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine has a molecular weight of 446.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine is sourced from PubChem (CID 78111250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).