(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C19H28FN5O3S — CID 159087849

IUPAC(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCSc1nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCC2)n1
InChIInChI=1S/C19H28FN5O3S/c1-29-19-22-15(16(20)17(23-19)24-7-4-8-24)10-21-18(27)14(11-25(28)12-26)9-13-5-2-3-6-13/h12-14,28H,2-11H2,1H3,(H,21,27)/t14-/m1/s1
InChIKeyKBRCGNJFEXGURG-CQSZACIVSA-N
MW425.53 g/mol
LogP2.21
Rot. Bonds10

About (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 159087849) has the molecular formula C19H28FN5O3S and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID159087849
Molecular FormulaC19H28FN5O3S
Molecular Weight425.53 g/mol
Exact Mass425.19
IUPAC Name(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCSc1nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCC2)n1
InChIInChI=1S/C19H28FN5O3S/c1-29-19-22-15(16(20)17(23-19)24-7-4-8-24)10-21-18(27)14(11-25(28)12-26)9-13-5-2-3-6-13/h12-14,28H,2-11H2,1H3,(H,21,27)/t14-/m1/s1
InChIKeyKBRCGNJFEXGURG-CQSZACIVSA-N
XLogP2.21
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 159087849) is (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CSc1nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCC2)n1.
What is the InChIKey of (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is KBRCGNJFEXGURG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28FN5O3S/c1-29-19-22-15(16(20)17(23-19)24-7-4-8-24)10-21-18(27)14(11-25(28)12-26)9-13-5-2-3-6-13/h12-14,28H,2-11H2,1H3,(H,21,27)/t14-/m1/s1.
What are the key properties of (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 425.53 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 159087849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).