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

C27H24F6N6O3S — CID 22030155

IUPAC2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C27H24F6N6O3S/c1-15-12-39(13-16(2)42-15)14-22-37-21-10-17(23-20(26(28,29)30)4-3-9-34-23)11-35-24(21)25(38-22)36-18-5-7-19(8-6-18)43(40,41)27(31,32)33/h3-11,15-16H,12-14H2,1-2H3,(H,36,37,38)
InChIKeyBERLNLYMFRTJBK-UHFFFAOYSA-N
MW626.58 g/mol
LogP5.75
Rot. Bonds6

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

2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030155) has the molecular formula C27H24F6N6O3S and a molecular weight of 626.58 g/mol. Its IUPAC name is 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID22030155
Molecular FormulaC27H24F6N6O3S
Molecular Weight626.58 g/mol
Exact Mass626.15
IUPAC Name2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C27H24F6N6O3S/c1-15-12-39(13-16(2)42-15)14-22-37-21-10-17(23-20(26(28,29)30)4-3-9-34-23)11-35-24(21)25(38-22)36-18-5-7-19(8-6-18)43(40,41)27(31,32)33/h3-11,15-16H,12-14H2,1-2H3,(H,36,37,38)
InChIKeyBERLNLYMFRTJBK-UHFFFAOYSA-N
XLogP5.75
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 55.75
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]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030155) is 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CN(Cc2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is BERLNLYMFRTJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N6O3S/c1-15-12-39(13-16(2)42-15)14-22-37-21-10-17(23-20(26(28,29)30)4-3-9-34-23)11-35-24(21)25(38-22)36-18-5-7-19(8-6-18)43(40,41)27(31,32)33/h3-11,15-16H,12-14H2,1-2H3,(H,36,37,38).
What are the key properties of 2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
2-[(2,6-dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 626.58 g/mol, XLogP of 5.75, 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]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).