N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane

C31H41N7O2 — CID 143166665

IUPACN-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane
SMILESC=C/C=C\C/C(=C\C)NC(=C)C(=O)NCc1nc(N/N=C2\CCc3ccccc32)cc(N2CCOCC2)n1.CC
InChIInChI=1S/C29H35N7O2.C2H6/c1-4-6-7-11-23(5-2)31-21(3)29(37)30-20-27-32-26(19-28(33-27)36-15-17-38-18-16-36)35-34-25-14-13-22-10-8-9-12-24(22)25;1-2/h4-10,12,19,31H,1,3,11,13-18,20H2,2H3,(H,30,37)(H,32,33,35);1-2H3/b7-6-,23-5+,34-25+;
InChIKeyNCUIUZPKOVNIOS-FIBIIBBCSA-N
MW543.72 g/mol
LogP4.86
Rot. Bonds11

About N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane

N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane (PubChem CID 143166665) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane
PubChem CID143166665
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC NameN-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane
SMILESC=C/C=C\C/C(=C\C)NC(=C)C(=O)NCc1nc(N/N=C2\CCc3ccccc32)cc(N2CCOCC2)n1.CC
InChIInChI=1S/C29H35N7O2.C2H6/c1-4-6-7-11-23(5-2)31-21(3)29(37)30-20-27-32-26(19-28(33-27)36-15-17-38-18-16-36)35-34-25-14-13-22-10-8-9-12-24(22)25;1-2/h4-10,12,19,31H,1,3,11,13-18,20H2,2H3,(H,30,37)(H,32,33,35);1-2H3/b7-6-,23-5+,34-25+;
InChIKeyNCUIUZPKOVNIOS-FIBIIBBCSA-N
XLogP4.86
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane?
The IUPAC name of N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane (CID 143166665) is N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane.
What is the SMILES notation for N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane?
The canonical SMILES for N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane is C=C/C=C\C/C(=C\C)NC(=C)C(=O)NCc1nc(N/N=C2\CCc3ccccc32)cc(N2CCOCC2)n1.CC.
What is the InChIKey of N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane?
The InChIKey is NCUIUZPKOVNIOS-FIBIIBBCSA-N. The full InChI is InChI=1S/C29H35N7O2.C2H6/c1-4-6-7-11-23(5-2)31-21(3)29(37)30-20-27-32-26(19-28(33-27)36-15-17-38-18-16-36)35-34-25-14-13-22-10-8-9-12-24(22)25;1-2/h4-10,12,19,31H,1,3,11,13-18,20H2,2H3,(H,30,37)(H,32,33,35);1-2H3/b7-6-,23-5+,34-25+;.
What are the key properties of N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane?
N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane has a molecular weight of 543.72 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane is sourced from PubChem (CID 143166665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).