2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine

C40H53FN4O — CID 156718238

IUPAC2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
SMILESC=C=Cc1cc(OC)c2ncc(C)cc2c1.CC.CC=CN.CCC(C)c1cc(C(CN)C2CC2)nc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H27FN2.C14H13NO.C3H7N.C2H6/c1-4-13(2)18-11-20(19(12-23)15-5-6-15)24-21(14(18)3)16-7-9-17(22)10-8-16;1-4-5-11-7-12-6-10(2)9-15-14(12)13(8-11)16-3;1-2-3-4;1-2/h7-11,13,15,19H,4-6,12,23H2,1-3H3;5-9H,1H2,2-3H3;2-3H,4H2,1H3;1-2H3
InChIKeyCEIMLXGMFGKKMF-UHFFFAOYSA-N
MW624.89 g/mol
LogP10.02
Rot. Bonds8

About 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine

2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine (PubChem CID 156718238) has the molecular formula C40H53FN4O and a molecular weight of 624.89 g/mol. Its IUPAC name is 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine.

Molecular Properties

Compound Name2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
PubChem CID156718238
Molecular FormulaC40H53FN4O
Molecular Weight624.89 g/mol
Exact Mass624.42
IUPAC Name2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
SMILESC=C=Cc1cc(OC)c2ncc(C)cc2c1.CC.CC=CN.CCC(C)c1cc(C(CN)C2CC2)nc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H27FN2.C14H13NO.C3H7N.C2H6/c1-4-13(2)18-11-20(19(12-23)15-5-6-15)24-21(14(18)3)16-7-9-17(22)10-8-16;1-4-5-11-7-12-6-10(2)9-15-14(12)13(8-11)16-3;1-2-3-4;1-2/h7-11,13,15,19H,4-6,12,23H2,1-3H3;5-9H,1H2,2-3H3;2-3H,4H2,1H3;1-2H3
InChIKeyCEIMLXGMFGKKMF-UHFFFAOYSA-N
XLogP10.02
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-3,6-dimethylquinoline;N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(1-methoxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]formamide;formamide
CID 169241089
8-methoxy-3-methyl-6-propa-1,2-dienylquinoline
CID 156718239
N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(1-methoxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]formamide
CID 169241090
2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide
CID 169240953
2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-3,3,3-trifluoro-N-methylpropan-1-amine
CID 165395634
N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide
CID 166807575
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
CID 166807792
CID 169240874
CID 169240874
2-cyclopropyl-N-[1-[2-(difluoromethyl)-7-methoxyindazol-5-yl]ethenyl]-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
CID 169240906
4-butan-2-yl-6-(difluoromethyl)-2-methoxy-3-methylpyridine
CID 177024282
[6-(4-fluorophenyl)-5-methoxypyrazin-2-yl]methanamine
CID 83850539
2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;N-[2-cyclopropyl-2-[2-(4-fluorophenyl)-3-azabicyclo[4.1.0]hepta-1,3,5-trien-4-yl]ethyl]formamide;ethene;methanamine;methanol;propane
CID 169241324

Frequently Asked Questions

What is the IUPAC name of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?
The IUPAC name of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine (CID 156718238) is 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine.
What is the SMILES notation for 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?
The canonical SMILES for 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine is C=C=Cc1cc(OC)c2ncc(C)cc2c1.CC.CC=CN.CCC(C)c1cc(C(CN)C2CC2)nc(-c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?
The InChIKey is CEIMLXGMFGKKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2.C14H13NO.C3H7N.C2H6/c1-4-13(2)18-11-20(19(12-23)15-5-6-15)24-21(14(18)3)16-7-9-17(22)10-8-16;1-4-5-11-7-12-6-10(2)9-15-14(12)13(8-11)16-3;1-2-3-4;1-2/h7-11,13,15,19H,4-6,12,23H2,1-3H3;5-9H,1H2,2-3H3;2-3H,4H2,1H3;1-2H3.
What are the key properties of 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine?
2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine has a molecular weight of 624.89 g/mol, XLogP of 10.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine is sourced from PubChem (CID 156718238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).