5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine

C26H32F2N6O2 — CID 145090913

IUPAC5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(OC)nc3)c(C(F)F)cc21
InChIInChI=1S/C26H32F2N6O2/c1-35-26-31-13-17(14-32-26)19-11-16-3-2-8-34(23(16)12-20(19)24(27)28)25(29)21-15-30-7-4-22(21)33-18-5-9-36-10-6-18/h11-14,18,24,29-30,33H,2-10,15H2,1H3/b29-25+
InChIKeyKBIRVVBFOTYMAI-XLVZBRSZSA-N
MW498.58 g/mol
LogP3.84
Rot. Bonds6

About 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine

5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine (PubChem CID 145090913) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
PubChem CID145090913
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(OC)nc3)c(C(F)F)cc21
InChIInChI=1S/C26H32F2N6O2/c1-35-26-31-13-17(14-32-26)19-11-16-3-2-8-34(23(16)12-20(19)24(27)28)25(29)21-15-30-7-4-22(21)33-18-5-9-36-10-6-18/h11-14,18,24,29-30,33H,2-10,15H2,1H3/b29-25+
InChIKeyKBIRVVBFOTYMAI-XLVZBRSZSA-N
XLogP3.84
TPSA95.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine with MolForge

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Related Compounds

US9828374, Example 6
CID 118912034
N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
CID 146188262
US9840503, Example 10
CID 122686448
US9969749, Example 1-76
CID 130446795
US9969749, Example 1-77
CID 130463688
N-[1-(3-methoxypropyl)piperidin-4-yl]-6,7-dimethylquinazolin-4-amine
CID 75458624
N-(2-morpholin-4-ylethyl)-4-[(4S)-2,2,4,6-tetramethyl-3,4-dihydro-1H-quinolin-7-yl]pyrimidin-2-amine
CID 125461824
(2R,4S)-2-Ethyl-1,2,3,4-tetrahydro-N-[5-(4-morpholinyl)-2-pyrimidinyl]-6-(trifluoromethyl)-4-quinolinamine
CID 57972833
ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66892019
ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 67506285
2-(1,4-oxazepan-4-yl)-N-[1-(2-piperazin-1-yl-1,2-dihydroquinolin-5-yl)ethenyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 68199808
2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666139

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
The IUPAC name of 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine (CID 145090913) is 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine is [H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3cnc(OC)nc3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
The InChIKey is KBIRVVBFOTYMAI-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-35-26-31-13-17(14-32-26)19-11-16-3-2-8-34(23(16)12-20(19)24(27)28)25(29)21-15-30-7-4-22(21)33-18-5-9-36-10-6-18/h11-14,18,24,29-30,33H,2-10,15H2,1H3/b29-25+.
What are the key properties of 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?
5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine has a molecular weight of 498.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine is sourced from PubChem (CID 145090913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).