(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol

C46H58ClFN8O4 — CID 176995941

IUPAC(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol
SMILESCC.CO.Clc1ccccc1.Fc1cccc(N2CCCC(Nc3cc(N4CCOCC4)ccn3)C2)c1.[H]/N=C/C(C(=O)NCCC(N)=O)=C(\N)c1cccc2ccccc12
InChIInChI=1S/C20H25FN4O.C17H18N4O2.C6H5Cl.C2H6.CH4O/c21-16-3-1-5-18(13-16)25-8-2-4-17(15-25)23-20-14-19(6-7-22-20)24-9-11-26-12-10-24;18-10-14(17(23)21-9-8-15(19)22)16(20)13-7-3-5-11-4-1-2-6-12(11)13;7-6-4-2-1-3-5-6;2*1-2/h1,3,5-7,13-14,17H,2,4,8-12,15H2,(H,22,23);1-7,10,18H,8-9,20H2,(H2,19,22)(H,21,23);1-5H;1-2H3;2H,1H3/b;16-14+,18-10+;;;
InChIKeyFFDLBAFLXCHTJU-WFPXRXSTSA-N
MW841.47 g/mol
LogP7.26
Rot. Bonds10

About (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol

(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol (PubChem CID 176995941) has the molecular formula C46H58ClFN8O4 and a molecular weight of 841.47 g/mol. Its IUPAC name is (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol.

Molecular Properties

Compound Name(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol
PubChem CID176995941
Molecular FormulaC46H58ClFN8O4
Molecular Weight841.47 g/mol
Exact Mass840.43
IUPAC Name(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol
SMILESCC.CO.Clc1ccccc1.Fc1cccc(N2CCCC(Nc3cc(N4CCOCC4)ccn3)C2)c1.[H]/N=C/C(C(=O)NCCC(N)=O)=C(\N)c1cccc2ccccc12
InChIInChI=1S/C20H25FN4O.C17H18N4O2.C6H5Cl.C2H6.CH4O/c21-16-3-1-5-18(13-16)25-8-2-4-17(15-25)23-20-14-19(6-7-22-20)24-9-11-26-12-10-24;18-10-14(17(23)21-9-8-15(19)22)16(20)13-7-3-5-11-4-1-2-6-12(11)13;7-6-4-2-1-3-5-6;2*1-2/h1,3,5-7,13-14,17H,2,4,8-12,15H2,(H,22,23);1-7,10,18H,8-9,20H2,(H2,19,22)(H,21,23);1-5H;1-2H3;2H,1H3/b;16-14+,18-10+;;;
InChIKeyFFDLBAFLXCHTJU-WFPXRXSTSA-N
XLogP7.26
TPSA182.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.47
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R)-1-(3-fluoroisoquinolin-1-yl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine
CID 171540297
4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
N-[(3R)-1-(3-methylphenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine
CID 171540040
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-ylpyrimidin-4-amine
CID 162368315
1-(3-fluorophenyl)-3-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidine-2-carboxylic acid
CID 171540438
1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide
CID 171540106
4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540303
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171539765
4-morpholin-4-yl-N-[(3R)-1-(1,7-naphthyridin-8-yl)piperidin-3-yl]pyridin-2-amine
CID 171540161
N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-[(4-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrrole-3-carboxamide;chlorobenzene
CID 171539117
N-[(3R)-1-(2-chloro-4-methylsulfanylphenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine
CID 171539774
(3R)-1-(3-fluorophenyl)-N-(2-methoxy-5-morpholin-4-ylphenyl)piperidin-3-amine
CID 171540083

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol?
The IUPAC name of (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol (CID 176995941) is (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol.
What is the SMILES notation for (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol?
The canonical SMILES for (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol is CC.CO.Clc1ccccc1.Fc1cccc(N2CCCC(Nc3cc(N4CCOCC4)ccn3)C2)c1.[H]/N=C/C(C(=O)NCCC(N)=O)=C(\N)c1cccc2ccccc12.
What is the InChIKey of (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol?
The InChIKey is FFDLBAFLXCHTJU-WFPXRXSTSA-N. The full InChI is InChI=1S/C20H25FN4O.C17H18N4O2.C6H5Cl.C2H6.CH4O/c21-16-3-1-5-18(13-16)25-8-2-4-17(15-25)23-20-14-19(6-7-22-20)24-9-11-26-12-10-24;18-10-14(17(23)21-9-8-15(19)22)16(20)13-7-3-5-11-4-1-2-6-12(11)13;7-6-4-2-1-3-5-6;2*1-2/h1,3,5-7,13-14,17H,2,4,8-12,15H2,(H,22,23);1-7,10,18H,8-9,20H2,(H2,19,22)(H,21,23);1-5H;1-2H3;2H,1H3/b;16-14+,18-10+;;;.
What are the key properties of (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol?
(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol has a molecular weight of 841.47 g/mol, XLogP of 7.26, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol is sourced from PubChem (CID 176995941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).