2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C27H27F3N6O3S — CID 22030440

IUPAC2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(S(C)(=O)=O)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C27H27F3N6O3S/c1-16-13-36(14-17(2)39-16)15-23-34-22-11-18(24-21(27(28,29)30)5-4-10-31-24)12-32-25(22)26(35-23)33-19-6-8-20(9-7-19)40(3,37)38/h4-12,16-17H,13-15H2,1-3H3,(H,33,34,35)
InChIKeyBUOQSGFTBHNHDQ-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.86
Rot. Bonds6

About 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030440) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID22030440
Molecular FormulaC27H27F3N6O3S
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC Name2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(S(C)(=O)=O)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C27H27F3N6O3S/c1-16-13-36(14-17(2)39-16)15-23-34-22-11-18(24-21(27(28,29)30)5-4-10-31-24)12-32-25(22)26(35-23)33-19-6-8-20(9-7-19)40(3,37)38/h4-12,16-17H,13-15H2,1-3H3,(H,33,34,35)
InChIKeyBUOQSGFTBHNHDQ-UHFFFAOYSA-N
XLogP4.86
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030440) is 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CN(Cc2nc(Nc3ccc(S(C)(=O)=O)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is BUOQSGFTBHNHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-16-13-36(14-17(2)39-16)15-23-34-22-11-18(24-21(27(28,29)30)5-4-10-31-24)12-32-25(22)26(35-23)33-19-6-8-20(9-7-19)40(3,37)38/h4-12,16-17H,13-15H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 572.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).