N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide

C27H26ClFN6O — CID 154656328

IUPACN'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide
SMILESCC(C/C(N)=N\C(=C(/N)c1cc(Cl)c2ncccc2c1)c1ccc(F)cc1)c1ccccn1.NC=O
InChIInChI=1S/C26H23ClFN5.CH3NO/c1-16(22-6-2-3-11-31-22)13-23(29)33-26(17-7-9-20(28)10-8-17)24(30)19-14-18-5-4-12-32-25(18)21(27)15-19;2-1-3/h2-12,14-16H,13,30H2,1H3,(H2,29,33);1H,(H2,2,3)/b26-24-;
InChIKeyAXTJUXJWIFCGCX-FSKGQQLBSA-N
MW505.00 g/mol
LogP4.86
Rot. Bonds6

About N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide

N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide (PubChem CID 154656328) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide.

Molecular Properties

Compound NameN'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide
PubChem CID154656328
Molecular FormulaC27H26ClFN6O
Molecular Weight505.00 g/mol
Exact Mass504.18
IUPAC NameN'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide
SMILESCC(C/C(N)=N\C(=C(/N)c1cc(Cl)c2ncccc2c1)c1ccc(F)cc1)c1ccccn1.NC=O
InChIInChI=1S/C26H23ClFN5.CH3NO/c1-16(22-6-2-3-11-31-22)13-23(29)33-26(17-7-9-20(28)10-8-17)24(30)19-14-18-5-4-12-32-25(18)21(27)15-19;2-1-3/h2-12,14-16H,13,30H2,1H3,(H2,29,33);1H,(H2,2,3)/b26-24-;
InChIKeyAXTJUXJWIFCGCX-FSKGQQLBSA-N
XLogP4.86
TPSA133.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-methyl-4-(1-(quinolin-6-ylmethyl)piperidin-4-ylamino)quinazolin-2(1H)-one
CID 10025899
8-Chloro-6-pyridin-2-ylspiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-2-one
CID 10268304
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate
CID 140836980
1-[3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea
CID 140837027
3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloropyridin-4-amine
CID 140837075
3-[6-Amino-3-(8-chloroquinolin-6-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 154604657
US10626094, Example I251
CID 168489803
N-(2-chloro-4-fluorophenyl)-1-quinolin-6-ylmethanimine
CID 2358606
2-(3-chlorophenyl)-3-fluoro-N-pyridin-4-ylquinolin-4-amine
CID 11291030
8-(3-Chloro-4-fluorophenyl)-6-propan-2-ylquinoline
CID 15295269
8-(3-Chloro-4-fluorophenyl)-6-(pyridin-4-ylmethyl)quinoline
CID 15295271
N-[[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-pyridin-3-ylmethyl]quinolin-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 23577700

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide?
The IUPAC name of N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide (CID 154656328) is N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide.
What is the SMILES notation for N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide?
The canonical SMILES for N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide is CC(C/C(N)=N\C(=C(/N)c1cc(Cl)c2ncccc2c1)c1ccc(F)cc1)c1ccccn1.NC=O.
What is the InChIKey of N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide?
The InChIKey is AXTJUXJWIFCGCX-FSKGQQLBSA-N. The full InChI is InChI=1S/C26H23ClFN5.CH3NO/c1-16(22-6-2-3-11-31-22)13-23(29)33-26(17-7-9-20(28)10-8-17)24(30)19-14-18-5-4-12-32-25(18)21(27)15-19;2-1-3/h2-12,14-16H,13,30H2,1H3,(H2,29,33);1H,(H2,2,3)/b26-24-;.
What are the key properties of N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide?
N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide has a molecular weight of 505.00 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide is sourced from PubChem (CID 154656328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).