(3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H22BrFN6O2S — CID 118568265

IUPAC(3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C22H22BrFN6O2S/c1-21(10-33(31,32)22(2,12-3-4-12)20(25)30-21)15-8-14(5-6-16(15)24)29-19-18-17(27-11-28-19)7-13(23)9-26-18/h5-9,11-12H,3-4,10H2,1-2H3,(H2,25,30)(H,27,28,29)/t21-,22-/m0/s1
InChIKeyPQVUIOFLWIGLEN-VXKWHMMOSA-N
MW533.43 g/mol
LogP3.84
Rot. Bonds4

About (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568265) has the molecular formula C22H22BrFN6O2S and a molecular weight of 533.43 g/mol. Its IUPAC name is (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568265
Molecular FormulaC22H22BrFN6O2S
Molecular Weight533.43 g/mol
Exact Mass532.07
IUPAC Name(3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C22H22BrFN6O2S/c1-21(10-33(31,32)22(2,12-3-4-12)20(25)30-21)15-8-14(5-6-16(15)24)29-19-18-17(27-11-28-19)7-13(23)9-26-18/h5-9,11-12H,3-4,10H2,1-2H3,(H2,25,30)(H,27,28,29)/t21-,22-/m0/s1
InChIKeyPQVUIOFLWIGLEN-VXKWHMMOSA-N
XLogP3.84
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-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)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568265) is (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(Nc3ncnc4cc(Br)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is PQVUIOFLWIGLEN-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22BrFN6O2S/c1-21(10-33(31,32)22(2,12-3-4-12)20(25)30-21)15-8-14(5-6-16(15)24)29-19-18-17(27-11-28-19)7-13(23)9-26-18/h5-9,11-12H,3-4,10H2,1-2H3,(H2,25,30)(H,27,28,29)/t21-,22-/m0/s1.
What are the key properties of (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 533.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).