5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine

C19H24N6OS — CID 163422031

IUPAC5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESC=C/C=C(\C)COc1nc(N2CCNCC2)ncc1Sc1ccc(N)nc1
InChIInChI=1S/C19H24N6OS/c1-3-4-14(2)13-26-18-16(27-15-5-6-17(20)22-11-15)12-23-19(24-18)25-9-7-21-8-10-25/h3-6,11-12,21H,1,7-10,13H2,2H3,(H2,20,22)/b14-4+
InChIKeyAJFZGQPNNLDIQM-LNKIKWGQSA-N
MW384.51 g/mol
LogP2.53
Rot. Bonds7

About 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine

5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine (PubChem CID 163422031) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine
PubChem CID163422031
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESC=C/C=C(\C)COc1nc(N2CCNCC2)ncc1Sc1ccc(N)nc1
InChIInChI=1S/C19H24N6OS/c1-3-4-14(2)13-26-18-16(27-15-5-6-17(20)22-11-15)12-23-19(24-18)25-9-7-21-8-10-25/h3-6,11-12,21H,1,7-10,13H2,2H3,(H2,20,22)/b14-4+
InChIKeyAJFZGQPNNLDIQM-LNKIKWGQSA-N
XLogP2.53
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
CID 118515158
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-4-methyl-2-piperazin-1-ylpyrimidine
CID 144832591
5-(4-fluorophenyl)sulfanyl-2-piperazin-1-ylpyrimidine
CID 170986344
2-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidine-4,6-diamine
CID 130320466
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
5-methyl-2-piperazin-1-ylpyrimidine;2-methylpropane
CID 145233053
[2-hydroxy-3-(2-piperazin-1-ylquinazolin-4-yl)oxypropyl] acetate
CID 22375274
5-ethyl-4-methyl-2-piperazin-1-ylpyrimidine
CID 103278300
5-ethyl-4-methylsulfanyl-2-piperazin-1-ylpyrimidine
CID 155701510
3,6-di(piperazin-1-yl)-1,2,4-triazine
CID 129162608

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine?
The IUPAC name of 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine (CID 163422031) is 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine is C=C/C=C(\C)COc1nc(N2CCNCC2)ncc1Sc1ccc(N)nc1.
What is the InChIKey of 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine?
The InChIKey is AJFZGQPNNLDIQM-LNKIKWGQSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-3-4-14(2)13-26-18-16(27-15-5-6-17(20)22-11-15)12-23-19(24-18)25-9-7-21-8-10-25/h3-6,11-12,21H,1,7-10,13H2,2H3,(H2,20,22)/b14-4+.
What are the key properties of 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine?
5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine has a molecular weight of 384.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2E)-2-methylpenta-2,4-dienoxy]-2-piperazin-1-ylpyrimidin-5-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 163422031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).