(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine

C23H22F2N8O2S — CID 130435302

IUPAC(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESC[C@]1(CF)C[C@@](C)(c2cc(Nc3ncnc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S1
InChIInChI=1S/C23H22F2N8O2S/c1-22(11-24)10-23(2,33-21(26)36-22)15-5-13(7-29-19(15)25)32-20-18-16(30-12-31-20)6-14(8-28-18)35-9-17-27-3-4-34-17/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,30,31,32)/t22-,23+/m1/s1
InChIKeyWALAHKGZYRARNU-PKTZIBPZSA-N
MW512.55 g/mol
LogP4.26
Rot. Bonds7

About (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine

(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine (PubChem CID 130435302) has the molecular formula C23H22F2N8O2S and a molecular weight of 512.55 g/mol. Its IUPAC name is (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
PubChem CID130435302
Molecular FormulaC23H22F2N8O2S
Molecular Weight512.55 g/mol
Exact Mass512.16
IUPAC Name(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESC[C@]1(CF)C[C@@](C)(c2cc(Nc3ncnc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S1
InChIInChI=1S/C23H22F2N8O2S/c1-22(11-24)10-23(2,33-21(26)36-22)15-5-13(7-29-19(15)25)32-20-18-16(30-12-31-20)6-14(8-28-18)35-9-17-27-3-4-34-17/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,30,31,32)/t22-,23+/m1/s1
InChIKeyWALAHKGZYRARNU-PKTZIBPZSA-N
XLogP4.26
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine (CID 130435302) is (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine is C[C@]1(CF)C[C@@](C)(c2cc(Nc3ncnc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S1.
What is the InChIKey of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The InChIKey is WALAHKGZYRARNU-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H22F2N8O2S/c1-22(11-24)10-23(2,33-21(26)36-22)15-5-13(7-29-19(15)25)32-20-18-16(30-12-31-20)6-14(8-28-18)35-9-17-27-3-4-34-17/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,30,31,32)/t22-,23+/m1/s1.
What are the key properties of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine?
(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine has a molecular weight of 512.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 130435302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).