1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H25ClFN5O2 — CID 154644538

IUPAC1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(/C(F)=C(\N)c3cc(O)cc4cccc(Cl)c34)c2CC)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-3-17-24(29-14-30-25(17)32-10-8-31(9-11-32)20(34)4-2)22(27)23(28)18-13-16(33)12-15-6-5-7-19(26)21(15)18/h4-7,12-14,33H,2-3,8-11,28H2,1H3/b23-22+
InChIKeySURXUXCUFSUIIW-GHVJWSGMSA-N
MW481.96 g/mol
LogP4.14
Rot. Bonds5

About 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154644538) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID154644538
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(/C(F)=C(\N)c3cc(O)cc4cccc(Cl)c34)c2CC)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-3-17-24(29-14-30-25(17)32-10-8-31(9-11-32)20(34)4-2)22(27)23(28)18-13-16(33)12-15-6-5-7-19(26)21(15)18/h4-7,12-14,33H,2-3,8-11,28H2,1H3/b23-22+
InChIKeySURXUXCUFSUIIW-GHVJWSGMSA-N
XLogP4.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 154644538) is 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc(/C(F)=C(\N)c3cc(O)cc4cccc(Cl)c34)c2CC)CC1.
What is the InChIKey of 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SURXUXCUFSUIIW-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-3-17-24(29-14-30-25(17)32-10-8-31(9-11-32)20(34)4-2)22(27)23(28)18-13-16(33)12-15-6-5-7-19(26)21(15)18/h4-7,12-14,33H,2-3,8-11,28H2,1H3/b23-22+.
What are the key properties of 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 481.96 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154644538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).