2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C28H26F6N6 — CID 22030482

IUPAC2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1(C)CCCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C28H26F6N6/c1-26(2)10-4-12-40(16-26)15-22-38-21-13-17(23-20(28(32,33)34)5-3-11-35-23)14-36-24(21)25(39-22)37-19-8-6-18(7-9-19)27(29,30)31/h3,5-9,11,13-14H,4,10,12,15-16H2,1-2H3,(H,37,38,39)
InChIKeyASJSFJJUXYTJCW-UHFFFAOYSA-N
MW560.55 g/mol
LogP7.49
Rot. Bonds5

About 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030482) has the molecular formula C28H26F6N6 and a molecular weight of 560.55 g/mol. Its IUPAC name is 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID22030482
Molecular FormulaC28H26F6N6
Molecular Weight560.55 g/mol
Exact Mass560.21
IUPAC Name2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1(C)CCCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C28H26F6N6/c1-26(2)10-4-12-40(16-26)15-22-38-21-13-17(23-20(28(32,33)34)5-3-11-35-23)14-36-24(21)25(39-22)37-19-8-6-18(7-9-19)27(29,30)31/h3,5-9,11,13-14H,4,10,12,15-16H2,1-2H3,(H,37,38,39)
InChIKeyASJSFJJUXYTJCW-UHFFFAOYSA-N
XLogP7.49
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030482) is 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC1(C)CCCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)C1.
What is the InChIKey of 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is ASJSFJJUXYTJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N6/c1-26(2)10-4-12-40(16-26)15-22-38-21-13-17(23-20(28(32,33)34)5-3-11-35-23)14-36-24(21)25(39-22)37-19-8-6-18(7-9-19)27(29,30)31/h3,5-9,11,13-14H,4,10,12,15-16H2,1-2H3,(H,37,38,39).
What are the key properties of 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 560.55 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).