5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

C38H43FN6O5S — CID 146487361

IUPAC5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
SMILESCc1nc(C2CCCC2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C38H43FN6O5S/c1-24-32(51-34(42-24)26-9-5-6-10-26)37(48)44-18-15-29(30(21-44)25-7-3-2-4-8-25)35(46)43-19-16-38(49,17-20-43)22-45-23-41-33(31(40)36(45)47)50-28-13-11-27(39)12-14-28/h2-4,7-8,11-14,23,26,29-30,49H,5-6,9-10,15-22,40H2,1H3/t29-,30+/m1/s1
InChIKeyJUFUBQXYDNADOF-IHLOFXLRSA-N
MW714.86 g/mol
LogP5.48
Rot. Bonds8

About 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (PubChem CID 146487361) has the molecular formula C38H43FN6O5S and a molecular weight of 714.86 g/mol. Its IUPAC name is 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
PubChem CID146487361
Molecular FormulaC38H43FN6O5S
Molecular Weight714.86 g/mol
Exact Mass714.30
IUPAC Name5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
SMILESCc1nc(C2CCCC2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C38H43FN6O5S/c1-24-32(51-34(42-24)26-9-5-6-10-26)37(48)44-18-15-29(30(21-44)25-7-3-2-4-8-25)35(46)43-19-16-38(49,17-20-43)22-45-23-41-33(31(40)36(45)47)50-28-13-11-27(39)12-14-28/h2-4,7-8,11-14,23,26,29-30,49H,5-6,9-10,15-22,40H2,1H3/t29-,30+/m1/s1
InChIKeyJUFUBQXYDNADOF-IHLOFXLRSA-N
XLogP5.48
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The IUPAC name of 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (CID 146487361) is 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is Cc1nc(C2CCCC2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)CC2)[C@H](c2ccccc2)C1.
What is the InChIKey of 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The InChIKey is JUFUBQXYDNADOF-IHLOFXLRSA-N. The full InChI is InChI=1S/C38H43FN6O5S/c1-24-32(51-34(42-24)26-9-5-6-10-26)37(48)44-18-15-29(30(21-44)25-7-3-2-4-8-25)35(46)43-19-16-38(49,17-20-43)22-45-23-41-33(31(40)36(45)47)50-28-13-11-27(39)12-14-28/h2-4,7-8,11-14,23,26,29-30,49H,5-6,9-10,15-22,40H2,1H3/t29-,30+/m1/s1.
What are the key properties of 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one has a molecular weight of 714.86 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is sourced from PubChem (CID 146487361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).