N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine

C21H29FN6 — CID 168936858

IUPACN-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
SMILES[H]/N=C1\C=C(F)C(CNC2=CNCC=C2N2CCNC(C)C2)=C\C1=N/C=C\CC
InChIInChI=1S/C21H29FN6/c1-3-4-6-26-19-10-16(17(22)11-18(19)23)12-27-20-13-24-7-5-21(20)28-9-8-25-15(2)14-28/h4-6,10-11,13,15,23-25,27H,3,7-9,12,14H2,1-2H3/b6-4-,23-18+,26-19+
InChIKeyQQJDQIFBAFVQKM-CELGPRDFSA-N
MW384.50 g/mol
LogP2.38
Rot. Bonds6

About N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine

N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine (PubChem CID 168936858) has the molecular formula C21H29FN6 and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine.

Molecular Properties

Compound NameN-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
PubChem CID168936858
Molecular FormulaC21H29FN6
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC NameN-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
SMILES[H]/N=C1\C=C(F)C(CNC2=CNCC=C2N2CCNC(C)C2)=C\C1=N/C=C\CC
InChIInChI=1S/C21H29FN6/c1-3-4-6-26-19-10-16(17(22)11-18(19)23)12-27-20-13-24-7-5-21(20)28-9-8-25-15(2)14-28/h4-6,10-11,13,15,23-25,27H,3,7-9,12,14H2,1-2H3/b6-4-,23-18+,26-19+
InChIKeyQQJDQIFBAFVQKM-CELGPRDFSA-N
XLogP2.38
TPSA75.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine with MolForge

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Related Compounds

N-[(5Z,6E)-6-(aminomethylidene)-3-(6-ethyl-5-fluoro-2,3-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085515
7-Fluoro-3-piperazin-1-yl-1,8a-dihydroquinoxaline
CID 132195818
4-fluoro-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine
CID 132195846
2-N-[3-(2,6-difluoro-1,2-dihydropyridin-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-5-yl]butane-1,2-diamine
CID 164013367
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
CID 168936923
3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168936998
N-[[6-chloro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-fluoro-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937038
N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937047
N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937072
N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937088
N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168937108

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
The IUPAC name of N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine (CID 168936858) is N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine.
What is the SMILES notation for N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
The canonical SMILES for N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine is [H]/N=C1\C=C(F)C(CNC2=CNCC=C2N2CCNC(C)C2)=C\C1=N/C=C\CC.
What is the InChIKey of N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
The InChIKey is QQJDQIFBAFVQKM-CELGPRDFSA-N. The full InChI is InChI=1S/C21H29FN6/c1-3-4-6-26-19-10-16(17(22)11-18(19)23)12-27-20-13-24-7-5-21(20)28-9-8-25-15(2)14-28/h4-6,10-11,13,15,23-25,27H,3,7-9,12,14H2,1-2H3/b6-4-,23-18+,26-19+.
What are the key properties of N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine has a molecular weight of 384.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168936858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).