2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate

C27H38N8O7S — CID 88980495

IUPAC2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCCOCCOCCOC(=O)C=C)CC3)nc2OC)n1
InChIInChI=1S/C27H38N8O7S/c1-5-21(36)30-20-18-19(28)29-27(31-20)43-23-24(38-3)32-26(33-25(23)39-4)35-11-9-34(10-12-35)8-7-13-40-14-15-41-16-17-42-22(37)6-2/h5-6,18H,1-2,7-17H2,3-4H3,(H3,28,29,30,31,36)
InChIKeyFLJLEXBICCAHPG-UHFFFAOYSA-N
MW618.72 g/mol
LogP1.42
Rot. Bonds18

About 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate

2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate (PubChem CID 88980495) has the molecular formula C27H38N8O7S and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate
PubChem CID88980495
Molecular FormulaC27H38N8O7S
Molecular Weight618.72 g/mol
Exact Mass618.26
IUPAC Name2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCCOCCOCCOC(=O)C=C)CC3)nc2OC)n1
InChIInChI=1S/C27H38N8O7S/c1-5-21(36)30-20-18-19(28)29-27(31-20)43-23-24(38-3)32-26(33-25(23)39-4)35-11-9-34(10-12-35)8-7-13-40-14-15-41-16-17-42-22(37)6-2/h5-6,18H,1-2,7-17H2,3-4H3,(H3,28,29,30,31,36)
InChIKeyFLJLEXBICCAHPG-UHFFFAOYSA-N
XLogP1.42
TPSA176.38 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate (CID 88980495) is 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate is C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCCOCCOCCOC(=O)C=C)CC3)nc2OC)n1.
What is the InChIKey of 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate?
The InChIKey is FLJLEXBICCAHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O7S/c1-5-21(36)30-20-18-19(28)29-27(31-20)43-23-24(38-3)32-26(33-25(23)39-4)35-11-9-34(10-12-35)8-7-13-40-14-15-41-16-17-42-22(37)6-2/h5-6,18H,1-2,7-17H2,3-4H3,(H3,28,29,30,31,36).
What are the key properties of 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate?
2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate has a molecular weight of 618.72 g/mol, XLogP of 1.42, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 88980495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).