(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine

C25H27FN6O — CID 71558410

IUPAC(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
SMILESCc1nc(N)nc2c1/C(=N/OC[C@@H]1CCNC1)CC(c1ccc(F)cc1-c1cccnc1)C2
InChIInChI=1S/C25H27FN6O/c1-15-24-22(31-25(27)30-15)9-18(10-23(24)32-33-14-16-6-8-29-12-16)20-5-4-19(26)11-21(20)17-3-2-7-28-13-17/h2-5,7,11,13,16,18,29H,6,8-10,12,14H2,1H3,(H2,27,30,31)/b32-23+/t16-,18?/m1/s1
InChIKeyCIHTYPDJSWZTTO-TYUPMZHWSA-N
MW446.53 g/mol
LogP3.63
Rot. Bonds5

About (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine

(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine (PubChem CID 71558410) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine.

Molecular Properties

Compound Name(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
PubChem CID71558410
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
SMILESCc1nc(N)nc2c1/C(=N/OC[C@@H]1CCNC1)CC(c1ccc(F)cc1-c1cccnc1)C2
InChIInChI=1S/C25H27FN6O/c1-15-24-22(31-25(27)30-15)9-18(10-23(24)32-33-14-16-6-8-29-12-16)20-5-4-19(26)11-21(20)17-3-2-7-28-13-17/h2-5,7,11,13,16,18,29H,6,8-10,12,14H2,1H3,(H2,27,30,31)/b32-23+/t16-,18?/m1/s1
InChIKeyCIHTYPDJSWZTTO-TYUPMZHWSA-N
XLogP3.63
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.63
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'}

Analyze (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine
CID 78111250
(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
(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
2-amino-6-benzyl-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 67237434
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

Frequently Asked Questions

What is the IUPAC name of (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
The IUPAC name of (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) is (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine.
What is the SMILES notation for (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
The canonical SMILES for (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine is Cc1nc(N)nc2c1/C(=N/OC[C@@H]1CCNC1)CC(c1ccc(F)cc1-c1cccnc1)C2.
What is the InChIKey of (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
The InChIKey is CIHTYPDJSWZTTO-TYUPMZHWSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-15-24-22(31-25(27)30-15)9-18(10-23(24)32-33-14-16-6-8-29-12-16)20-5-4-19(26)11-21(20)17-3-2-7-28-13-17/h2-5,7,11,13,16,18,29H,6,8-10,12,14H2,1H3,(H2,27,30,31)/b32-23+/t16-,18?/m1/s1.
What are the key properties of (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine has a molecular weight of 446.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[[(3R)-pyrrolidin-3-yl]methoxyimino]-7,8-dihydro-6H-quinazolin-2-amine is sourced from PubChem (CID 71558410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).