1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one

C26H23ClFN5OS — CID 176938008

IUPAC1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CC3CCC(C2)N3)c2cc(F)c(Cl)nc2n1-c1ccccc1SCc1ccccc1
InChIInChI=1S/C26H23ClFN5OS/c27-23-20(28)12-19-24(32-13-17-10-11-18(14-32)29-17)31-26(34)33(25(19)30-23)21-8-4-5-9-22(21)35-15-16-6-2-1-3-7-16/h1-9,12,17-18,29H,10-11,13-15H2
InChIKeyBJMYERLNMJTIBC-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.81
Rot. Bonds5

About 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one

1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 176938008) has the molecular formula C26H23ClFN5OS and a molecular weight of 508.02 g/mol. Its IUPAC name is 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
PubChem CID176938008
Molecular FormulaC26H23ClFN5OS
Molecular Weight508.02 g/mol
Exact Mass507.13
IUPAC Name1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CC3CCC(C2)N3)c2cc(F)c(Cl)nc2n1-c1ccccc1SCc1ccccc1
InChIInChI=1S/C26H23ClFN5OS/c27-23-20(28)12-19-24(32-13-17-10-11-18(14-32)29-17)31-26(34)33(25(19)30-23)21-8-4-5-9-22(21)35-15-16-6-2-1-3-7-16/h1-9,12,17-18,29H,10-11,13-15H2
InChIKeyBJMYERLNMJTIBC-UHFFFAOYSA-N
XLogP4.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 176937514
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrido[2,3-d]pyrimidin-2-one;phosphane
CID 175942464
5-benzylsulfanyl-2-chloro-4-fluoropyridine
CID 171096656
5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine
CID 170114953
3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088617
7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 160877178
4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897302
1-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]pyrrolidine
CID 168513198
7-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 142482403
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
CID 175744381
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157484104

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 176938008) is 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one is O=c1nc(N2CC3CCC(C2)N3)c2cc(F)c(Cl)nc2n1-c1ccccc1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is BJMYERLNMJTIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5OS/c27-23-20(28)12-19-24(32-13-17-10-11-18(14-32)29-17)31-26(34)33(25(19)30-23)21-8-4-5-9-22(21)35-15-16-6-2-1-3-7-16/h1-9,12,17-18,29H,10-11,13-15H2.
What are the key properties of 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?
1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 508.02 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 176938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).