6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine

C29H32F2N6OS — CID 164975801

IUPAC6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
SMILESC=S(=O)(Cc1ccccc1)Nc1ccc(-c2cc(CC)c3nc(N[C@@H]4CNC[C@@](C)(F)C4)ncc3n2)cc1F
InChIInChI=1S/C29H32F2N6OS/c1-4-20-13-25(35-26-16-33-28(36-27(20)26)34-22-14-29(2,31)18-32-15-22)21-10-11-24(23(30)12-21)37-39(3,38)17-19-8-6-5-7-9-19/h5-13,16,22,32H,3-4,14-15,17-18H2,1-2H3,(H,37,38)(H,33,34,36)/t22-,29-,39?/m0/s1
InChIKeyDTKFACPQFCUQAZ-VTDRVFPCSA-N
MW550.68 g/mol
LogP5.14
Rot. Bonds8

About 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine

6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 164975801) has the molecular formula C29H32F2N6OS and a molecular weight of 550.68 g/mol. Its IUPAC name is 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID164975801
Molecular FormulaC29H32F2N6OS
Molecular Weight550.68 g/mol
Exact Mass550.23
IUPAC Name6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
SMILESC=S(=O)(Cc1ccccc1)Nc1ccc(-c2cc(CC)c3nc(N[C@@H]4CNC[C@@](C)(F)C4)ncc3n2)cc1F
InChIInChI=1S/C29H32F2N6OS/c1-4-20-13-25(35-26-16-33-28(36-27(20)26)34-22-14-29(2,31)18-32-15-22)21-10-11-24(23(30)12-21)37-39(3,38)17-19-8-6-5-7-9-19/h5-13,16,22,32H,3-4,14-15,17-18H2,1-2H3,(H,37,38)(H,33,34,36)/t22-,29-,39?/m0/s1
InChIKeyDTKFACPQFCUQAZ-VTDRVFPCSA-N
XLogP5.14
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine (CID 164975801) is 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine is C=S(=O)(Cc1ccccc1)Nc1ccc(-c2cc(CC)c3nc(N[C@@H]4CNC[C@@](C)(F)C4)ncc3n2)cc1F.
What is the InChIKey of 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is DTKFACPQFCUQAZ-VTDRVFPCSA-N. The full InChI is InChI=1S/C29H32F2N6OS/c1-4-20-13-25(35-26-16-33-28(36-27(20)26)34-22-14-29(2,31)18-32-15-22)21-10-11-24(23(30)12-21)37-39(3,38)17-19-8-6-5-7-9-19/h5-13,16,22,32H,3-4,14-15,17-18H2,1-2H3,(H,37,38)(H,33,34,36)/t22-,29-,39?/m0/s1.
What are the key properties of 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 550.68 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164975801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).