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

C26H29FN6O — CID 71558560

IUPAC(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
SMILESCc1nc(N)nc2c1/C(=N/OCC[C@H]1CCCN1)CC(c1ccc(F)cc1-c1cccnc1)C2
InChIInChI=1S/C26H29FN6O/c1-16-25-23(32-26(28)31-16)12-18(13-24(25)33-34-11-8-20-5-3-10-30-20)21-7-6-19(27)14-22(21)17-4-2-9-29-15-17/h2,4,6-7,9,14-15,18,20,30H,3,5,8,10-13H2,1H3,(H2,28,31,32)/b33-24+/t18?,20-/m1/s1
InChIKeyYLAVQXJDXWQOOL-ZKMJFNHASA-N
MW460.56 g/mol
LogP4.16
Rot. Bonds6

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

(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine (PubChem CID 71558560) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine.

Molecular Properties

Compound Name(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
PubChem CID71558560
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine
SMILESCc1nc(N)nc2c1/C(=N/OCC[C@H]1CCCN1)CC(c1ccc(F)cc1-c1cccnc1)C2
InChIInChI=1S/C26H29FN6O/c1-16-25-23(32-26(28)31-16)12-18(13-24(25)33-34-11-8-20-5-3-10-30-20)21-7-6-19(27)14-22(21)17-4-2-9-29-15-17/h2,4,6-7,9,14-15,18,20,30H,3,5,8,10-13H2,1H3,(H2,28,31,32)/b33-24+/t18?,20-/m1/s1
InChIKeyYLAVQXJDXWQOOL-ZKMJFNHASA-N
XLogP4.16
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine with MolForge

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Related Compounds

5-[3-(dimethylamino)propoxyimino]-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
CID 76750908
(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
7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-piperidin-4-yloxyimino-7,8-dihydro-6H-quinazolin-2-amine
CID 78111250
N-[2-amino-4-methyl-7-(2-pyridin-3-ylphenyl)-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
CID 76750889
5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
CID 87549235
(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
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-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
The IUPAC name of (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) is (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine.
What is the SMILES notation for (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
The canonical SMILES for (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine is Cc1nc(N)nc2c1/C(=N/OCC[C@H]1CCCN1)CC(c1ccc(F)cc1-c1cccnc1)C2.
What is the InChIKey of (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
The InChIKey is YLAVQXJDXWQOOL-ZKMJFNHASA-N. The full InChI is InChI=1S/C26H29FN6O/c1-16-25-23(32-26(28)31-16)12-18(13-24(25)33-34-11-8-20-5-3-10-30-20)21-7-6-19(27)14-22(21)17-4-2-9-29-15-17/h2,4,6-7,9,14-15,18,20,30H,3,5,8,10-13H2,1H3,(H2,28,31,32)/b33-24+/t18?,20-/m1/s1.
What are the key properties of (5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine?
(5E)-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-5-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine has a molecular weight of 460.56 g/mol, XLogP of 4.16, 6 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-[2-[(2R)-pyrrolidin-2-yl]ethoxyimino]-7,8-dihydro-6H-quinazolin-2-amine is sourced from PubChem (CID 71558560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).