methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate

C24H19ClFN5O4 — CID 84973113

IUPACmethyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIInChI=1S/C24H19ClFN5O4/c1-35-23(34)20-12-16(4-7-27-20)29-24-28-8-5-19(30-24)14-6-9-31(22(33)11-14)21(13-32)15-2-3-17(25)18(26)10-15/h2-12,21,32H,13H2,1H3,(H,27,28,29,30)/t21-/m1/s1
InChIKeyKRDOSUICCPRVNO-OAQYLSRUSA-N
MW495.90 g/mol
LogP3.60
Rot. Bonds7

About methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate

methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 84973113) has the molecular formula C24H19ClFN5O4 and a molecular weight of 495.90 g/mol. Its IUPAC name is methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
PubChem CID84973113
Molecular FormulaC24H19ClFN5O4
Molecular Weight495.90 g/mol
Exact Mass495.11
IUPAC Namemethyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIInChI=1S/C24H19ClFN5O4/c1-35-23(34)20-12-16(4-7-27-20)29-24-28-8-5-19(30-24)14-6-9-31(22(33)11-14)21(13-32)15-2-3-17(25)18(26)10-15/h2-12,21,32H,13H2,1H3,(H,27,28,29,30)/t21-/m1/s1
InChIKeyKRDOSUICCPRVNO-OAQYLSRUSA-N
XLogP3.60
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate (CID 84973113) is methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate is COC(=O)c1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1.
What is the InChIKey of methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The InChIKey is KRDOSUICCPRVNO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19ClFN5O4/c1-35-23(34)20-12-16(4-7-27-20)29-24-28-8-5-19(30-24)14-6-9-31(22(33)11-14)21(13-32)15-2-3-17(25)18(26)10-15/h2-12,21,32H,13H2,1H3,(H,27,28,29,30)/t21-/m1/s1.
What are the key properties of methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate has a molecular weight of 495.90 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 84973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).