N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane

C39H50FN11O3 — CID 177347492

IUPACN-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane
SMILESCC.CN1Cc2c(cnn2C2CN(Cc3cccc(C(=O)N4CCC(F)C4)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c21
InChIInChI=1S/C37H44FN11O3.C2H6/c1-46-20-31-27(15-41-49(31)25-18-47(19-25)17-24-4-2-7-29(42-24)37(52)48-13-12-22(38)16-48)26-5-3-6-28(34(26)46)44-30(33(40)36(51)43-23-10-11-23)14-32(39)45-35(50)21-8-9-21;1-2/h2-7,14-15,21-23,25,44H,8-13,16-20,39-40H2,1H3,(H,43,51)(H,45,50);1-2H3/b32-14+,33-30+;
InChIKeyWKFSKAUZNOKLOM-UMGLHRORSA-N
MW739.90 g/mol
LogP3.35
Rot. Bonds11

About N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane (PubChem CID 177347492) has the molecular formula C39H50FN11O3 and a molecular weight of 739.90 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane.

Molecular Properties

Compound NameN-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane
PubChem CID177347492
Molecular FormulaC39H50FN11O3
Molecular Weight739.90 g/mol
Exact Mass739.41
IUPAC NameN-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane
SMILESCC.CN1Cc2c(cnn2C2CN(Cc3cccc(C(=O)N4CCC(F)C4)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c21
InChIInChI=1S/C37H44FN11O3.C2H6/c1-46-20-31-27(15-41-49(31)25-18-47(19-25)17-24-4-2-7-29(42-24)37(52)48-13-12-22(38)16-48)26-5-3-6-28(34(26)46)44-30(33(40)36(51)43-23-10-11-23)14-32(39)45-35(50)21-8-9-21;1-2/h2-7,14-15,21-23,25,44H,8-13,16-20,39-40H2,1H3,(H,43,51)(H,45,50);1-2H3/b32-14+,33-30+;
InChIKeyWKFSKAUZNOKLOM-UMGLHRORSA-N
XLogP3.35
TPSA179.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.90
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane with MolForge

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Related Compounds

N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide
CID 177348718
CID 177347580
CID 177347580
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348946
CID 177348889
CID 177348889
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348008
CID 177347483
CID 177347483
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348159
6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 177348955
cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
CID 177346761
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;2-(dimethylamino)acetonitrile
CID 177348139
6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane
CID 177348736
cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
CID 177347977

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane?
The IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane (CID 177347492) is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane.
What is the SMILES notation for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane?
The canonical SMILES for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane is CC.CN1Cc2c(cnn2C2CN(Cc3cccc(C(=O)N4CCC(F)C4)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c21.
What is the InChIKey of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane?
The InChIKey is WKFSKAUZNOKLOM-UMGLHRORSA-N. The full InChI is InChI=1S/C37H44FN11O3.C2H6/c1-46-20-31-27(15-41-49(31)25-18-47(19-25)17-24-4-2-7-29(42-24)37(52)48-13-12-22(38)16-48)26-5-3-6-28(34(26)46)44-30(33(40)36(51)43-23-10-11-23)14-32(39)45-35(50)21-8-9-21;1-2/h2-7,14-15,21-23,25,44H,8-13,16-20,39-40H2,1H3,(H,43,51)(H,45,50);1-2H3/b32-14+,33-30+;.
What are the key properties of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane?
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane has a molecular weight of 739.90 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane is sourced from PubChem (CID 177347492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).