(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H15F3N6S — CID 118865935

IUPAC(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@]1(c2cc(Nc3ncnc4cc(F)cnc34)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21
InChIInChI=1S/C19H15F3N6S/c1-19(10-5-14(10)29-18(23)28-19)11-3-9(4-12(21)15(11)22)27-17-16-13(25-7-26-17)2-8(20)6-24-16/h2-4,6-7,10,14H,5H2,1H3,(H2,23,28)(H,25,26,27)/t10-,14+,19-/m1/s1
InChIKeyFRJHFLKQJSUIQF-MPSXMAJESA-N
MW416.43 g/mol
LogP3.85
Rot. Bonds3

About (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118865935) has the molecular formula C19H15F3N6S and a molecular weight of 416.43 g/mol. Its IUPAC name is (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865935
Molecular FormulaC19H15F3N6S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@]1(c2cc(Nc3ncnc4cc(F)cnc34)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21
InChIInChI=1S/C19H15F3N6S/c1-19(10-5-14(10)29-18(23)28-19)11-3-9(4-12(21)15(11)22)27-17-16-13(25-7-26-17)2-8(20)6-24-16/h2-4,6-7,10,14H,5H2,1H3,(H2,23,28)(H,25,26,27)/t10-,14+,19-/m1/s1
InChIKeyFRJHFLKQJSUIQF-MPSXMAJESA-N
XLogP3.85
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865935) is (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@@]1(c2cc(Nc3ncnc4cc(F)cnc34)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21.
What is the InChIKey of (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FRJHFLKQJSUIQF-MPSXMAJESA-N. The full InChI is InChI=1S/C19H15F3N6S/c1-19(10-5-14(10)29-18(23)28-19)11-3-9(4-12(21)15(11)22)27-17-16-13(25-7-26-17)2-8(20)6-24-16/h2-4,6-7,10,14H,5H2,1H3,(H2,23,28)(H,25,26,27)/t10-,14+,19-/m1/s1.
What are the key properties of (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 416.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118865935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).