(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C20H17ClF4N6O — CID 71550221

IUPAC(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC[C@@]1(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H17ClF4N6O/c1-18(8-32-19(2,17(26)31-18)20(23,24)25)12-6-11(3-4-13(12)22)30-16-15-14(28-9-29-16)5-10(21)7-27-15/h3-7,9H,8H2,1-2H3,(H2,26,31)(H,28,29,30)/t18-,19+/m0/s1
InChIKeyUKTPFPDAFCJVOO-RBUKOAKNSA-N
MW468.84 g/mol
LogP4.48
Rot. Bonds3

About (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 71550221) has the molecular formula C20H17ClF4N6O and a molecular weight of 468.84 g/mol. Its IUPAC name is (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID71550221
Molecular FormulaC20H17ClF4N6O
Molecular Weight468.84 g/mol
Exact Mass468.11
IUPAC Name(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC[C@@]1(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H17ClF4N6O/c1-18(8-32-19(2,17(26)31-18)20(23,24)25)12-6-11(3-4-13(12)22)30-16-15-14(28-9-29-16)5-10(21)7-27-15/h3-7,9H,8H2,1-2H3,(H2,26,31)(H,28,29,30)/t18-,19+/m0/s1
InChIKeyUKTPFPDAFCJVOO-RBUKOAKNSA-N
XLogP4.48
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 71550221) is (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.
What is the SMILES notation for (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is C[C@@]1(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is UKTPFPDAFCJVOO-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H17ClF4N6O/c1-18(8-32-19(2,17(26)31-18)20(23,24)25)12-6-11(3-4-13(12)22)30-16-15-14(28-9-29-16)5-10(21)7-27-15/h3-7,9H,8H2,1-2H3,(H2,26,31)(H,28,29,30)/t18-,19+/m0/s1.
What are the key properties of (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
(3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 468.84 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 71550221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).