4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile

C27H27N6OP — CID 176991302

IUPAC4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile
SMILESC/N=C/C(=C\P)c1cnc2c(c1)NC(=O)C(C(NCCc1ccc(C#N)cc1)c1ccccc1)N2
InChIInChI=1S/C27H27N6OP/c1-29-15-22(17-35)21-13-23-26(31-16-21)33-25(27(34)32-23)24(20-5-3-2-4-6-20)30-12-11-18-7-9-19(14-28)10-8-18/h2-10,13,15-17,24-25,30H,11-12,35H2,1H3,(H,31,33)(H,32,34)/b22-17+,29-15+
InChIKeyUWMOOUKSSOOYLH-ADVKJLOHSA-N
MW482.53 g/mol
LogP4.18
Rot. Bonds8

About 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile

4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile (PubChem CID 176991302) has the molecular formula C27H27N6OP and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile
PubChem CID176991302
Molecular FormulaC27H27N6OP
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile
SMILESC/N=C/C(=C\P)c1cnc2c(c1)NC(=O)C(C(NCCc1ccc(C#N)cc1)c1ccccc1)N2
InChIInChI=1S/C27H27N6OP/c1-29-15-22(17-35)21-13-23-26(31-16-21)33-25(27(34)32-23)24(20-5-3-2-4-6-20)30-12-11-18-7-9-19(14-28)10-8-18/h2-10,13,15-17,24-25,30H,11-12,35H2,1H3,(H,31,33)(H,32,34)/b22-17+,29-15+
InChIKeyUWMOOUKSSOOYLH-ADVKJLOHSA-N
XLogP4.18
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile with MolForge

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Related Compounds

4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene
CID 176991721
4-[2-[[phenyl(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990480
4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile
CID 176991088
(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenyl-N-(5-pyrazolidin-4-yl-2-pyridinyl)acetamide
CID 164515055
N-[5-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetamide
CID 154694146
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426462
4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990216
2-[2-(4-cyanophenyl)ethylamino]-N-[6-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597426
ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile
CID 176991007
N-[5-(1-acetylpiperidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetamide
CID 175622897
2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-phenylacetamide
CID 139426182
2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid
CID 178082086

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile (CID 176991302) is 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile is C/N=C/C(=C\P)c1cnc2c(c1)NC(=O)C(C(NCCc1ccc(C#N)cc1)c1ccccc1)N2.
What is the InChIKey of 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile?
The InChIKey is UWMOOUKSSOOYLH-ADVKJLOHSA-N. The full InChI is InChI=1S/C27H27N6OP/c1-29-15-22(17-35)21-13-23-26(31-16-21)33-25(27(34)32-23)24(20-5-3-2-4-6-20)30-12-11-18-7-9-19(14-28)10-8-18/h2-10,13,15-17,24-25,30H,11-12,35H2,1H3,(H,31,33)(H,32,34)/b22-17+,29-15+.
What are the key properties of 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile?
4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile has a molecular weight of 482.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 176991302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).