(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine

C20H18ClF3N6S — CID 118884939

IUPAC(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1SC(N)=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)C1C
InChIInChI=1S/C20H18ClF3N6S/c1-9-10(2)31-19(25)30-20(9,7-22)13-4-12(5-14(23)16(13)24)29-18-17-15(27-8-28-18)3-11(21)6-26-17/h3-6,8-10H,7H2,1-2H3,(H2,25,30)(H,27,28,29)/t9?,10?,20-/m0/s1
InChIKeyDUKHUXJFJCRPHO-LTFITIMSSA-N
MW466.92 g/mol
LogP4.95
Rot. Bonds4

About (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine

(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 118884939) has the molecular formula C20H18ClF3N6S and a molecular weight of 466.92 g/mol. Its IUPAC name is (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID118884939
Molecular FormulaC20H18ClF3N6S
Molecular Weight466.92 g/mol
Exact Mass466.10
IUPAC Name(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1SC(N)=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)C1C
InChIInChI=1S/C20H18ClF3N6S/c1-9-10(2)31-19(25)30-20(9,7-22)13-4-12(5-14(23)16(13)24)29-18-17-15(27-8-28-18)3-11(21)6-26-17/h3-6,8-10H,7H2,1-2H3,(H2,25,30)(H,27,28,29)/t9?,10?,20-/m0/s1
InChIKeyDUKHUXJFJCRPHO-LTFITIMSSA-N
XLogP4.95
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine (CID 118884939) is (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine is CC1SC(N)=N[C@](CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)C1C.
What is the InChIKey of (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is DUKHUXJFJCRPHO-LTFITIMSSA-N. The full InChI is InChI=1S/C20H18ClF3N6S/c1-9-10(2)31-19(25)30-20(9,7-22)13-4-12(5-14(23)16(13)24)29-18-17-15(27-8-28-18)3-11(21)6-26-17/h3-6,8-10H,7H2,1-2H3,(H2,25,30)(H,27,28,29)/t9?,10?,20-/m0/s1.
What are the key properties of (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 466.92 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 118884939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).