5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

C17H18ClFN4O2S — CID 167962163

IUPAC5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESO=S1(=O)C2CCC1CC(Nc1ncc(Cl)c(Nc3ccc(F)cc3)n1)C2
InChIInChI=1S/C17H18ClFN4O2S/c18-15-9-20-17(23-16(15)21-11-3-1-10(19)2-4-11)22-12-7-13-5-6-14(8-12)26(13,24)25/h1-4,9,12-14H,5-8H2,(H2,20,21,22,23)
InChIKeySONQACZKOUDDSK-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.53
Rot. Bonds4

About 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 167962163) has the molecular formula C17H18ClFN4O2S and a molecular weight of 396.88 g/mol. Its IUPAC name is 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID167962163
Molecular FormulaC17H18ClFN4O2S
Molecular Weight396.88 g/mol
Exact Mass396.08
IUPAC Name5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESO=S1(=O)C2CCC1CC(Nc1ncc(Cl)c(Nc3ccc(F)cc3)n1)C2
InChIInChI=1S/C17H18ClFN4O2S/c18-15-9-20-17(23-16(15)21-11-3-1-10(19)2-4-11)22-12-7-13-5-6-14(8-12)26(13,24)25/h1-4,9,12-14H,5-8H2,(H2,20,21,22,23)
InChIKeySONQACZKOUDDSK-UHFFFAOYSA-N
XLogP3.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-chloro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761316
5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol
CID 136585167
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
CID 87670630
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 167752055
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2-N-cyclohexyl-4-N-(4-fluorophenyl)pteridine-2,4-diamine
CID 16910617
cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331174
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-(3-chloro-4-fluoroanilino)-6-[(1-methylpiperidin-4-yl)amino]-1H-pyrimido[5,4-d]pyrimidin-2-one
CID 118753075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 167962163) is 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is O=S1(=O)C2CCC1CC(Nc1ncc(Cl)c(Nc3ccc(F)cc3)n1)C2.
What is the InChIKey of 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is SONQACZKOUDDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2S/c18-15-9-20-17(23-16(15)21-11-3-1-10(19)2-4-11)22-12-7-13-5-6-14(8-12)26(13,24)25/h1-4,9,12-14H,5-8H2,(H2,20,21,22,23).
What are the key properties of 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 396.88 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167962163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).