5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene

C26H35N6OP — CID 177174852

IUPAC5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene
SMILESC/N=C/C(=C\P)c1cnc(N)c(NCCCNCCc2ccc(=O)n(C)c2)c1.c1ccccc1
InChIInChI=1S/C20H29N6OP.C6H6/c1-22-11-17(14-28)16-10-18(20(21)25-12-16)24-8-3-7-23-9-6-15-4-5-19(27)26(2)13-15;1-2-4-6-5-3-1/h4-5,10-14,23-24H,3,6-9,28H2,1-2H3,(H2,21,25);1-6H/b17-14+,22-11+;
InChIKeyALYNOTHMMDZYSA-ARNOJOCZSA-N
MW478.58 g/mol
LogP3.60
Rot. Bonds10

About 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene

5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene (PubChem CID 177174852) has the molecular formula C26H35N6OP and a molecular weight of 478.58 g/mol. Its IUPAC name is 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene.

Molecular Properties

Compound Name5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene
PubChem CID177174852
Molecular FormulaC26H35N6OP
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene
SMILESC/N=C/C(=C\P)c1cnc(N)c(NCCCNCCc2ccc(=O)n(C)c2)c1.c1ccccc1
InChIInChI=1S/C20H29N6OP.C6H6/c1-22-11-17(14-28)16-10-18(20(21)25-12-16)24-8-3-7-23-9-6-15-4-5-19(27)26(2)13-15;1-2-4-6-5-3-1/h4-5,10-14,23-24H,3,6-9,28H2,1-2H3,(H2,21,25);1-6H/b17-14+,22-11+;
InChIKeyALYNOTHMMDZYSA-ARNOJOCZSA-N
XLogP3.60
TPSA97.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene?
The IUPAC name of 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene (CID 177174852) is 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene.
What is the SMILES notation for 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene?
The canonical SMILES for 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene is C/N=C/C(=C\P)c1cnc(N)c(NCCCNCCc2ccc(=O)n(C)c2)c1.c1ccccc1.
What is the InChIKey of 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene?
The InChIKey is ALYNOTHMMDZYSA-ARNOJOCZSA-N. The full InChI is InChI=1S/C20H29N6OP.C6H6/c1-22-11-17(14-28)16-10-18(20(21)25-12-16)24-8-3-7-23-9-6-15-4-5-19(27)26(2)13-15;1-2-4-6-5-3-1/h4-5,10-14,23-24H,3,6-9,28H2,1-2H3,(H2,21,25);1-6H/b17-14+,22-11+;.
What are the key properties of 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene?
5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene has a molecular weight of 478.58 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene is sourced from PubChem (CID 177174852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).