(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine

C20H19F3N6S — CID 118885031

IUPAC(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1SC(N)=N[C@](C)(c2cc(Nc3ncnc4cc(F)cnc34)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C20H19F3N6S/c1-9-10(2)30-19(24)29-20(9,3)13-5-12(6-14(22)16(13)23)28-18-17-15(26-8-27-18)4-11(21)7-25-17/h4-10H,1-3H3,(H2,24,29)(H,26,27,28)/t9-,10?,20+/m1/s1
InChIKeyXKOVZBOCDUGRCA-SFENZRFHSA-N
MW432.48 g/mol
LogP4.49
Rot. Bonds3

About (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine

(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 118885031) has the molecular formula C20H19F3N6S and a molecular weight of 432.48 g/mol. Its IUPAC name is (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID118885031
Molecular FormulaC20H19F3N6S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1SC(N)=N[C@](C)(c2cc(Nc3ncnc4cc(F)cnc34)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C20H19F3N6S/c1-9-10(2)30-19(24)29-20(9,3)13-5-12(6-14(22)16(13)23)28-18-17-15(26-8-27-18)4-11(21)7-25-17/h4-10H,1-3H3,(H2,24,29)(H,26,27,28)/t9-,10?,20+/m1/s1
InChIKeyXKOVZBOCDUGRCA-SFENZRFHSA-N
XLogP4.49
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine (CID 118885031) is (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine is CC1SC(N)=N[C@](C)(c2cc(Nc3ncnc4cc(F)cnc34)cc(F)c2F)[C@@H]1C.
What is the InChIKey of (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is XKOVZBOCDUGRCA-SFENZRFHSA-N. The full InChI is InChI=1S/C20H19F3N6S/c1-9-10(2)30-19(24)29-20(9,3)13-5-12(6-14(22)16(13)23)28-18-17-15(26-8-27-18)4-11(21)7-25-17/h4-10H,1-3H3,(H2,24,29)(H,26,27,28)/t9-,10?,20+/m1/s1.
What are the key properties of (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 432.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 118885031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).