N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide

C25H38N8O7S — CID 66973895

IUPACN-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCO)CC3)nc2OC)n1
InChIInChI=1S/C25H38N8O7S/c1-4-20(35)28-19-17-18(26)27-25(29-19)41-21-22(36-2)30-24(31-23(21)37-3)33-7-5-32(6-8-33)9-11-38-13-15-40-16-14-39-12-10-34/h4,17,34H,1,5-16H2,2-3H3,(H3,26,27,28,29,35)
InChIKeyFTCNNKAOOAINQJ-UHFFFAOYSA-N
MW594.70 g/mol
LogP0.31
Rot. Bonds18

About N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide

N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide (PubChem CID 66973895) has the molecular formula C25H38N8O7S and a molecular weight of 594.70 g/mol. Its IUPAC name is N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
PubChem CID66973895
Molecular FormulaC25H38N8O7S
Molecular Weight594.70 g/mol
Exact Mass594.26
IUPAC NameN-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCO)CC3)nc2OC)n1
InChIInChI=1S/C25H38N8O7S/c1-4-20(35)28-19-17-18(26)27-25(29-19)41-21-22(36-2)30-24(31-23(21)37-3)33-7-5-32(6-8-33)9-11-38-13-15-40-16-14-39-12-10-34/h4,17,34H,1,5-16H2,2-3H3,(H3,26,27,28,29,35)
InChIKeyFTCNNKAOOAINQJ-UHFFFAOYSA-N
XLogP0.31
TPSA179.54 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 50.31
H-Bond Donors ≤ 53
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 N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
The IUPAC name of N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide (CID 66973895) is N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide is C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCO)CC3)nc2OC)n1.
What is the InChIKey of N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
The InChIKey is FTCNNKAOOAINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O7S/c1-4-20(35)28-19-17-18(26)27-25(29-19)41-21-22(36-2)30-24(31-23(21)37-3)33-7-5-32(6-8-33)9-11-38-13-15-40-16-14-39-12-10-34/h4,17,34H,1,5-16H2,2-3H3,(H3,26,27,28,29,35).
What are the key properties of N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide?
N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide has a molecular weight of 594.70 g/mol, XLogP of 0.31, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 66973895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).