5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C28H35F2N7O3 — CID 147854849

IUPAC5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnc(OC)nc3)c(C(F)F)cc21
InChIInChI=1S/C28H35F2N7O3/c1-32-28(38)36-9-5-23(35-19-6-10-40-11-7-19)22(16-36)26(31)37-8-3-4-17-12-20(21(25(29)30)13-24(17)37)18-14-33-27(39-2)34-15-18/h12-15,19,25,31,35H,3-11,16H2,1-2H3,(H,32,38)/b31-26+
InChIKeyHVNNOAGNGZVZBP-GKPLWNPISA-N
MW555.63 g/mol
LogP3.89
Rot. Bonds6

About 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 147854849) has the molecular formula C28H35F2N7O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID147854849
Molecular FormulaC28H35F2N7O3
Molecular Weight555.63 g/mol
Exact Mass555.28
IUPAC Name5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnc(OC)nc3)c(C(F)F)cc21
InChIInChI=1S/C28H35F2N7O3/c1-32-28(38)36-9-5-23(35-19-6-10-40-11-7-19)22(16-36)26(31)37-8-3-4-17-12-20(21(25(29)30)13-24(17)37)18-14-33-27(39-2)34-15-18/h12-15,19,25,31,35H,3-11,16H2,1-2H3,(H,32,38)/b31-26+
InChIKeyHVNNOAGNGZVZBP-GKPLWNPISA-N
XLogP3.89
TPSA115.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.89
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'}

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Related Compounds

US10927111, Example 57
CID 155253687
N-[(S)-(5,5-dimethylpyrrolidin-2-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198724
US10266549, Example 308
CID 118906047
US11667634, Example 58
CID 155262789
1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169102757
1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169102797
US9840503, Example 10
CID 122686448
1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 137658936
5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162657129
1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea
CID 168265098
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

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-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 147854849) is 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)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-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is HVNNOAGNGZVZBP-GKPLWNPISA-N. The full InChI is InChI=1S/C28H35F2N7O3/c1-32-28(38)36-9-5-23(35-19-6-10-40-11-7-19)22(16-36)26(31)37-8-3-4-17-12-20(21(25(29)30)13-24(17)37)18-14-33-27(39-2)34-15-18/h12-15,19,25,31,35H,3-11,16H2,1-2H3,(H,32,38)/b31-26+.
What are the key properties of 5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 3.89, 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-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 147854849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).