3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one

C34H33F2N5O5S — CID 138651420

IUPAC3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccnc(N(C)CO)c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C34H33F2N5O5S/c1-23-16-30(27-18-29(36)33(43)41(20-27)19-24-12-14-37-32(17-24)40(2)22-42)39-34(38-23)47(44,45)15-13-31(25-8-4-3-5-9-25)46-21-26-10-6-7-11-28(26)35/h3-12,14,16-18,20,31,42H,13,15,19,21-22H2,1-2H3
InChIKeyAYTBNXQVABXTQB-UHFFFAOYSA-N
MW661.73 g/mol
LogP4.84
Rot. Bonds13

About 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one (PubChem CID 138651420) has the molecular formula C34H33F2N5O5S and a molecular weight of 661.73 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one
PubChem CID138651420
Molecular FormulaC34H33F2N5O5S
Molecular Weight661.73 g/mol
Exact Mass661.22
IUPAC Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccnc(N(C)CO)c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C34H33F2N5O5S/c1-23-16-30(27-18-29(36)33(43)41(20-27)19-24-12-14-37-32(17-24)40(2)22-42)39-34(38-23)47(44,45)15-13-31(25-8-4-3-5-9-25)46-21-26-10-6-7-11-28(26)35/h3-12,14,16-18,20,31,42H,13,15,19,21-22H2,1-2H3
InChIKeyAYTBNXQVABXTQB-UHFFFAOYSA-N
XLogP4.84
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.73
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one?
The IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one (CID 138651420) is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one?
The canonical SMILES for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccnc(N(C)CO)c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one?
The InChIKey is AYTBNXQVABXTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O5S/c1-23-16-30(27-18-29(36)33(43)41(20-27)19-24-12-14-37-32(17-24)40(2)22-42)39-34(38-23)47(44,45)15-13-31(25-8-4-3-5-9-25)46-21-26-10-6-7-11-28(26)35/h3-12,14,16-18,20,31,42H,13,15,19,21-22H2,1-2H3.
What are the key properties of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one?
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one has a molecular weight of 661.73 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one is sourced from PubChem (CID 138651420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).