(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H24FN7O3S — CID 118568276

IUPAC(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)ncnc2n1
InChIInChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-8-13(6-7-15(14)23)28-18-17-19(27-11-26-18)29-16(33-3)9-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,26,27,28,29)/t21-,22-/m0/s1
InChIKeyYIFGFQXGTFGZHO-VXKWHMMOSA-N
MW485.55 g/mol
LogP2.48
Rot. Bonds5

About (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568276) has the molecular formula C22H24FN7O3S and a molecular weight of 485.55 g/mol. Its IUPAC name is (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568276
Molecular FormulaC22H24FN7O3S
Molecular Weight485.55 g/mol
Exact Mass485.16
IUPAC Name(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)ncnc2n1
InChIInChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-8-13(6-7-15(14)23)28-18-17-19(27-11-26-18)29-16(33-3)9-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,26,27,28,29)/t21-,22-/m0/s1
InChIKeyYIFGFQXGTFGZHO-VXKWHMMOSA-N
XLogP2.48
TPSA145.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568276) is (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)ncnc2n1.
What is the InChIKey of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is YIFGFQXGTFGZHO-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-8-13(6-7-15(14)23)28-18-17-19(27-11-26-18)29-16(33-3)9-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,26,27,28,29)/t21-,22-/m0/s1.
What are the key properties of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 485.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(7-methoxypteridin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).