3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane

C38H65N9O2 — CID 171620221

IUPAC3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane
SMILESC=C(NC1=CC(C(=O)NCCN2CCOCC2)=CNC1C)c1cnn2cc(C(=C/N)/C=N/CCN)cc2c1CCC.CC.CCC.CCC
InChIInChI=1S/C30H43N9O2.2C3H8.C2H6/c1-4-5-26-27(19-36-39-20-24(15-29(26)39)25(16-32)17-33-7-6-31)21(2)37-28-14-23(18-35-22(28)3)30(40)34-8-9-38-10-12-41-13-11-38;2*1-3-2;1-2/h14-20,22,35,37H,2,4-13,31-32H2,1,3H3,(H,34,40);2*3H2,1-2H3;1-2H3/b25-16+,33-17+;;;
InChIKeyNICFQCXXTUNNJK-JNOZDMGJSA-N
MW680.00 g/mol
LogP5.24
Rot. Bonds13

About 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane

3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane (PubChem CID 171620221) has the molecular formula C38H65N9O2 and a molecular weight of 680.00 g/mol. Its IUPAC name is 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane.

Molecular Properties

Compound Name3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane
PubChem CID171620221
Molecular FormulaC38H65N9O2
Molecular Weight680.00 g/mol
Exact Mass679.53
IUPAC Name3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane
SMILESC=C(NC1=CC(C(=O)NCCN2CCOCC2)=CNC1C)c1cnn2cc(C(=C/N)/C=N/CCN)cc2c1CCC.CC.CCC.CCC
InChIInChI=1S/C30H43N9O2.2C3H8.C2H6/c1-4-5-26-27(19-36-39-20-24(15-29(26)39)25(16-32)17-33-7-6-31)21(2)37-28-14-23(18-35-22(28)3)30(40)34-8-9-38-10-12-41-13-11-38;2*1-3-2;1-2/h14-20,22,35,37H,2,4-13,31-32H2,1,3H3,(H,34,40);2*3H2,1-2H3;1-2H3/b25-16+,33-17+;;;
InChIKeyNICFQCXXTUNNJK-JNOZDMGJSA-N
XLogP5.24
TPSA147.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.00
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane?
The IUPAC name of 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane (CID 171620221) is 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane.
What is the SMILES notation for 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane?
The canonical SMILES for 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane is C=C(NC1=CC(C(=O)NCCN2CCOCC2)=CNC1C)c1cnn2cc(C(=C/N)/C=N/CCN)cc2c1CCC.CC.CCC.CCC.
What is the InChIKey of 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane?
The InChIKey is NICFQCXXTUNNJK-JNOZDMGJSA-N. The full InChI is InChI=1S/C30H43N9O2.2C3H8.C2H6/c1-4-5-26-27(19-36-39-20-24(15-29(26)39)25(16-32)17-33-7-6-31)21(2)37-28-14-23(18-35-22(28)3)30(40)34-8-9-38-10-12-41-13-11-38;2*1-3-2;1-2/h14-20,22,35,37H,2,4-13,31-32H2,1,3H3,(H,34,40);2*3H2,1-2H3;1-2H3/b25-16+,33-17+;;;.
What are the key properties of 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane?
3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane has a molecular weight of 680.00 g/mol, XLogP of 5.24, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[(Z)-1-amino-3-(2-aminoethylimino)prop-1-en-2-yl]-4-propylpyrrolo[1,2-b]pyridazin-3-yl]ethenylamino]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridine-5-carboxamide;ethane;propane is sourced from PubChem (CID 171620221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).