2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol

C26H38N8O — CID 167063342

IUPAC2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol
SMILESCN/C(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2ncc(CCC3CCNCC3)cn2)CC1
InChIInChI=1S/C26H38N8O/c1-29-25(28)23(16-22(27)21-4-2-3-5-24(21)35)33-12-14-34(15-13-33)26-31-17-20(18-32-26)7-6-19-8-10-30-11-9-19/h2-5,16-19,29-30,35H,6-15,27-28H2,1H3/b22-16-,25-23-
InChIKeyWWRQWSKKUAZBHI-TZLHHXFPSA-N
MW478.65 g/mol
LogP1.58
Rot. Bonds8

About 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol

2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol (PubChem CID 167063342) has the molecular formula C26H38N8O and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol
PubChem CID167063342
Molecular FormulaC26H38N8O
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC Name2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol
SMILESCN/C(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2ncc(CCC3CCNCC3)cn2)CC1
InChIInChI=1S/C26H38N8O/c1-29-25(28)23(16-22(27)21-4-2-3-5-24(21)35)33-12-14-34(15-13-33)26-31-17-20(18-32-26)7-6-19-8-10-30-11-9-19/h2-5,16-19,29-30,35H,6-15,27-28H2,1H3/b22-16-,25-23-
InChIKeyWWRQWSKKUAZBHI-TZLHHXFPSA-N
XLogP1.58
TPSA128.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol with MolForge

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Related Compounds

tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 167063467
2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol
CID 153390572
2-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]phenol
CID 117224221
2-[(Z)-1-amino-2-[(4R)-2-amino-4-methyl-5-(5-piperidin-4-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol;ethane
CID 170613684
2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
CID 117224249
ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone
CID 145145747
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 166458307
5-benzyl-2-piperazin-1-ylpyrimidine;hydron;chloride
CID 118022265
5-(4,4-dimethylpentyl)-2-[4-(4,4-dimethylpentyl)piperidin-1-yl]pyrimidine
CID 176826711
4-[2-(azepan-4-yl)ethyl]phenol
CID 84685003
ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
CID 168903277
5-(2,2-dimethylpropyl)-2-piperazin-1-ylpyrimidine
CID 117224212

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol (CID 167063342) is 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol is CN/C(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2ncc(CCC3CCNCC3)cn2)CC1.
What is the InChIKey of 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is WWRQWSKKUAZBHI-TZLHHXFPSA-N. The full InChI is InChI=1S/C26H38N8O/c1-29-25(28)23(16-22(27)21-4-2-3-5-24(21)35)33-12-14-34(15-13-33)26-31-17-20(18-32-26)7-6-19-8-10-30-11-9-19/h2-5,16-19,29-30,35H,6-15,27-28H2,1H3/b22-16-,25-23-.
What are the key properties of 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 478.65 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-1,4-diamino-4-(methylamino)-3-[4-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 167063342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).