2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene

C31H45N7O4 — CID 172578926

IUPAC2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene
SMILESC=CC.CNC(CO)(CO)CO.N/C(=C\N(N)c1ccc(CC=O)cc1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C23H26N6O.C5H13NO3.C3H6/c24-20(16-29(25)23-9-7-19(8-10-23)11-14-30)15-28(17-21-5-1-3-12-26-21)18-22-6-2-4-13-27-22;1-6-5(2-7,3-8)4-9;1-3-2/h1-10,12-14,16H,11,15,17-18,24-25H2;6-9H,2-4H2,1H3;3H,1H2,2H3/b20-16-;;
InChIKeyZZYJWOREXFGQJB-PFNMRQQASA-N
MW579.75 g/mol
LogP1.51
Rot. Bonds14

About 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene

2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene (PubChem CID 172578926) has the molecular formula C31H45N7O4 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene.

Molecular Properties

Compound Name2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene
PubChem CID172578926
Molecular FormulaC31H45N7O4
Molecular Weight579.75 g/mol
Exact Mass579.35
IUPAC Name2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene
SMILESC=CC.CNC(CO)(CO)CO.N/C(=C\N(N)c1ccc(CC=O)cc1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C23H26N6O.C5H13NO3.C3H6/c24-20(16-29(25)23-9-7-19(8-10-23)11-14-30)15-28(17-21-5-1-3-12-26-21)18-22-6-2-4-13-27-22;1-6-5(2-7,3-8)4-9;1-3-2/h1-10,12-14,16H,11,15,17-18,24-25H2;6-9H,2-4H2,1H3;3H,1H2,2H3/b20-16-;;
InChIKeyZZYJWOREXFGQJB-PFNMRQQASA-N
XLogP1.51
TPSA174.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(N-amino-4-methoxyanilino)-1-N,1-N-bis(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine
CID 144820253
(4R,5R)-6-[[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]methyl]oxane-2,4,5-triol
CID 172578853
ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
CID 134274909
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
1-hydroxy-1-(pyridin-2-ylmethyl)urea
CID 10374807
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
(2E,4Z)-2-methyl-N,N-bis(pyridin-2-ylmethyl)hepta-2,4,6-trien-1-amine
CID 142289230
methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
CID 118001065
2-methyl-3-[[2-(methylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82330085
CID 59434890
CID 59434890
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[(3-aminophenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 43461218

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene?
The IUPAC name of 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene (CID 172578926) is 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene.
What is the SMILES notation for 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene?
The canonical SMILES for 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene is C=CC.CNC(CO)(CO)CO.N/C(=C\N(N)c1ccc(CC=O)cc1)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene?
The InChIKey is ZZYJWOREXFGQJB-PFNMRQQASA-N. The full InChI is InChI=1S/C23H26N6O.C5H13NO3.C3H6/c24-20(16-29(25)23-9-7-19(8-10-23)11-14-30)15-28(17-21-5-1-3-12-26-21)18-22-6-2-4-13-27-22;1-6-5(2-7,3-8)4-9;1-3-2/h1-10,12-14,16H,11,15,17-18,24-25H2;6-9H,2-4H2,1H3;3H,1H2,2H3/b20-16-;;.
What are the key properties of 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene?
2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene has a molecular weight of 579.75 g/mol, XLogP of 1.51, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetaldehyde;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;prop-1-ene is sourced from PubChem (CID 172578926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).