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

C22H21F2N7OS — CID 126487722

IUPAC(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)C[C@](C)(CF)SC(N)=N4)c3)ncnc2c1
InChIInChI=1S/C22H21F2N7OS/c1-4-5-32-14-7-16-17(26-9-14)19(29-12-28-16)30-13-6-15(18(24)27-8-13)22(3)10-21(2,11-23)33-20(25)31-22/h1,6-9,12H,5,10-11H2,2-3H3,(H2,25,31)(H,28,29,30)/t21-,22+/m1/s1
InChIKeyJTAYCSLPLVXQQN-YADHBBJMSA-N
MW469.52 g/mol
LogP3.71
Rot. Bonds6

About (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[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-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine (PubChem CID 126487722) has the molecular formula C22H21F2N7OS and a molecular weight of 469.52 g/mol. Its IUPAC name is (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[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-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
PubChem CID126487722
Molecular FormulaC22H21F2N7OS
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)C[C@](C)(CF)SC(N)=N4)c3)ncnc2c1
InChIInChI=1S/C22H21F2N7OS/c1-4-5-32-14-7-16-17(26-9-14)19(29-12-28-16)30-13-6-15(18(24)27-8-13)22(3)10-21(2,11-23)33-20(25)31-22/h1,6-9,12H,5,10-11H2,2-3H3,(H2,25,31)(H,28,29,30)/t21-,22+/m1/s1
InChIKeyJTAYCSLPLVXQQN-YADHBBJMSA-N
XLogP3.71
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[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-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine (CID 126487722) is (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[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-prop-2-ynoxypyrido[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-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine is C#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)C[C@](C)(CF)SC(N)=N4)c3)ncnc2c1.
What is the InChIKey of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The InChIKey is JTAYCSLPLVXQQN-YADHBBJMSA-N. The full InChI is InChI=1S/C22H21F2N7OS/c1-4-5-32-14-7-16-17(26-9-14)19(29-12-28-16)30-13-6-15(18(24)27-8-13)22(3)10-21(2,11-23)33-20(25)31-22/h1,6-9,12H,5,10-11H2,2-3H3,(H2,25,31)(H,28,29,30)/t21-,22+/m1/s1.
What are the key properties of (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[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-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine has a molecular weight of 469.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 126487722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).