2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

C25H40N6OS — CID 146563735

IUPAC2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESC=C(Nc1cc(N2CCN(CCO)CC2)nc(C)n1)SC(CC)C(=C)NC(C(=C)C)=C(C)C
InChIInChI=1S/C25H40N6OS/c1-9-22(19(6)26-25(17(2)3)18(4)5)33-21(8)29-23-16-24(28-20(7)27-23)31-12-10-30(11-13-31)14-15-32/h16,22,26,32H,2,6,8-15H2,1,3-5,7H3,(H,27,28,29)
InChIKeySJCPODWGMDEPDE-UHFFFAOYSA-N
MW472.70 g/mol
LogP4.27
Rot. Bonds12

About 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 146563735) has the molecular formula C25H40N6OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID146563735
Molecular FormulaC25H40N6OS
Molecular Weight472.70 g/mol
Exact Mass472.30
IUPAC Name2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESC=C(Nc1cc(N2CCN(CCO)CC2)nc(C)n1)SC(CC)C(=C)NC(C(=C)C)=C(C)C
InChIInChI=1S/C25H40N6OS/c1-9-22(19(6)26-25(17(2)3)18(4)5)33-21(8)29-23-16-24(28-20(7)27-23)31-12-10-30(11-13-31)14-15-32/h16,22,26,32H,2,6,8-15H2,1,3-5,7H3,(H,27,28,29)
InChIKeySJCPODWGMDEPDE-UHFFFAOYSA-N
XLogP4.27
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol (CID 146563735) is 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is C=C(Nc1cc(N2CCN(CCO)CC2)nc(C)n1)SC(CC)C(=C)NC(C(=C)C)=C(C)C.
What is the InChIKey of 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is SJCPODWGMDEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6OS/c1-9-22(19(6)26-25(17(2)3)18(4)5)33-21(8)29-23-16-24(28-20(7)27-23)31-12-10-30(11-13-31)14-15-32/h16,22,26,32H,2,6,8-15H2,1,3-5,7H3,(H,27,28,29).
What are the key properties of 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 472.70 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 146563735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).