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

C39H50N12O3 — CID 177348139

About 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

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 (PubChem CID 177348139) has the molecular formula C39H50N12O3 and a molecular weight of 734.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177348139
• Molecular Formula: C39H50N12O3
• Molecular Weight: 734.91 g/mol
• Exact Mass: 734.41
• IUPAC Name: 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
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(C=O)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.CN(C)CC#N
• InChI: InChI=1S/C35H42N10O3.C4H8N2/c1-3-29-33-26(15-38-45(33)24-17-44(18-24)16-22-6-4-7-23(19-46)39-22)25-8-5-9-27(32(25)43(29)2)41-28(31(37)35(48)40-21-12-13-21)14-30(36)42-34(47)20-10-11-20;1-6(2)4-3-5/h4-9,14-15,19-21,24,29,41H,3,10-13,16-18,36-37H2,1-2H3,(H,40,48)(H,42,47);4H2,1-2H3/b30-14+,31-28+
• InChIKey: IFSYRDNLTYIFMM-JDGMGJGDSA-N
• XLogP: 2.97
• TPSA: 203.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.91
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1c2c(cnn2C2CN(Cc3cccc(C=O)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.CN(C)CC#N.

What is the InChIKey of 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?

The InChIKey is IFSYRDNLTYIFMM-JDGMGJGDSA-N. The full InChI is InChI=1S/C35H42N10O3.C4H8N2/c1-3-29-33-26(15-38-45(33)24-17-44(18-24)16-22-6-4-7-23(19-46)39-22)25-8-5-9-27(32(25)43(29)2)41-28(31(37)35(48)40-21-12-13-21)14-30(36)42-34(47)20-10-11-20;1-6(2)4-3-5/h4-9,14-15,19-21,24,29,41H,3,10-13,16-18,36-37H2,1-2H3,(H,40,48)(H,42,47);4H2,1-2H3/b30-14+,31-28+;.

What are the key properties of 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?

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 has a molecular weight of 734.91 g/mol, XLogP of 2.97, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177348139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).