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

C20H19ClF2N6S — CID 126488050

IUPAC(4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1SC(N)=N[C@](C)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C20H19ClF2N6S/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
InChIKeyBBBNTXGTVZXFLT-SFENZRFHSA-N
MW448.93 g/mol
LogP5.00
Rot. Bonds3

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

(4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 126488050) has the molecular formula C20H19ClF2N6S and a molecular weight of 448.93 g/mol. Its IUPAC name is (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID126488050
Molecular FormulaC20H19ClF2N6S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name(4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC1SC(N)=N[C@](C)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C20H19ClF2N6S/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
InChIKeyBBBNTXGTVZXFLT-SFENZRFHSA-N
XLogP5.00
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

SD-208
CID 10316032
N-(3-chloro-4-fluorophenyl)-6-[4-(diethylaminomethyl)-1-piperidinyl]-4-pyrimido[5,4-d]pyrimidinamine
CID 17756796
2-(5-Chloro-2-fluorophenyl)-4-(3-ethyl-4-pyridylamino)pteridine
CID 44432057
(4S)-4-[5-[(3-chloro-2-pyridinyl)amino]-2-fluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 53235196
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-6-methylsulfanylpyrido[3,4-d]pyrimidin-4-amine
CID 146197334
(3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670147
(3R)-3-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670490
(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715889
(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715900
(3R)-3-[5-[(5-bromo-3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715928
(3R)-3-[5-[(3,5-dichloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715936
(3R,6R)-3-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 117870507

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine (CID 126488050) is (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine is CC1SC(N)=N[C@](C)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)[C@@H]1C.
What is the InChIKey of (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is BBBNTXGTVZXFLT-SFENZRFHSA-N. The full InChI is InChI=1S/C20H19ClF2N6S/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-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 448.93 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 126488050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).