ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate

C25H26FN5O4S — CID 20787446

IUPACethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)cc(N3CCOCC3)n2)OC(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C25H26FN5O4S/c1-3-34-24(32)22-19(35-23(28)17(13-27)21(22)16-6-4-5-7-18(16)26)14-36-25-29-15(2)12-20(30-25)31-8-10-33-11-9-31/h4-7,12,21H,3,8-11,14,28H2,1-2H3
InChIKeyHTVWKGXGKOQTNO-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.18
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate (PubChem CID 20787446) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
PubChem CID20787446
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Nameethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)cc(N3CCOCC3)n2)OC(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C25H26FN5O4S/c1-3-34-24(32)22-19(35-23(28)17(13-27)21(22)16-6-4-5-7-18(16)26)14-36-25-29-15(2)12-20(30-25)31-8-10-33-11-9-31/h4-7,12,21H,3,8-11,14,28H2,1-2H3
InChIKeyHTVWKGXGKOQTNO-UHFFFAOYSA-N
XLogP3.18
TPSA123.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate (CID 20787446) is ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc(C)cc(N3CCOCC3)n2)OC(N)=C(C#N)C1c1ccccc1F.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The InChIKey is HTVWKGXGKOQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-3-34-24(32)22-19(35-23(28)17(13-27)21(22)16-6-4-5-7-18(16)26)14-36-25-29-15(2)12-20(30-25)31-8-10-33-11-9-31/h4-7,12,21H,3,8-11,14,28H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 20787446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).