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

C27H24F6N6 — CID 23537167

IUPAC2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CCCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C27H24F6N6/c1-16-4-3-11-39(14-16)15-22-37-21-12-17(23-20(27(31,32)33)5-2-10-34-23)13-35-24(21)25(38-22)36-19-8-6-18(7-9-19)26(28,29)30/h2,5-10,12-13,16H,3-4,11,14-15H2,1H3,(H,36,37,38)
InChIKeySLONVYWZTQVZSF-UHFFFAOYSA-N
MW546.52 g/mol
LogP7.10
Rot. Bonds5

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

2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537167) has the molecular formula C27H24F6N6 and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID23537167
Molecular FormulaC27H24F6N6
Molecular Weight546.52 g/mol
Exact Mass546.20
IUPAC Name2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CCCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C27H24F6N6/c1-16-4-3-11-39(14-16)15-22-37-21-12-17(23-20(27(31,32)33)5-2-10-34-23)13-35-24(21)25(38-22)36-19-8-6-18(7-9-19)26(28,29)30/h2,5-10,12-13,16H,3-4,11,14-15H2,1H3,(H,36,37,38)
InChIKeySLONVYWZTQVZSF-UHFFFAOYSA-N
XLogP7.10
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperidin-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-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537167) is 2-[(3-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CCCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4C(F)(F)F)cc3n2)C1.
What is the InChIKey of 2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is SLONVYWZTQVZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N6/c1-16-4-3-11-39(14-16)15-22-37-21-12-17(23-20(27(31,32)33)5-2-10-34-23)13-35-24(21)25(38-22)36-19-8-6-18(7-9-19)26(28,29)30/h2,5-10,12-13,16H,3-4,11,14-15H2,1H3,(H,36,37,38).
What are the key properties of 2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 546.52 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).