6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid

C20H25F3N6O3 — CID 167914161

IUPAC6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(c1ccnc(N2CCc3[nH]c(=O)ccc3C2)n1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-23(14-4-8-19-9-5-14)16-6-10-20-18(22-16)24-11-7-15-13(12-24)2-3-17(25)21-15;3-2(4,5)1(6)7/h2-3,6,10,14,19H,4-5,7-9,11-12H2,1H3,(H,21,25);(H,6,7)
InChIKeyJYJLNRSYXDXYMQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP1.55
Rot. Bonds3

About 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid

6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167914161) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID167914161
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(c1ccnc(N2CCc3[nH]c(=O)ccc3C2)n1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-23(14-4-8-19-9-5-14)16-6-10-20-18(22-16)24-11-7-15-13(12-24)2-3-17(25)21-15;3-2(4,5)1(6)7/h2-3,6,10,14,19H,4-5,7-9,11-12H2,1H3,(H,21,25);(H,6,7)
InChIKeyJYJLNRSYXDXYMQ-UHFFFAOYSA-N
XLogP1.55
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid (CID 167914161) is 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid is CN(c1ccnc(N2CCc3[nH]c(=O)ccc3C2)n1)C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JYJLNRSYXDXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-23(14-4-8-19-9-5-14)16-6-10-20-18(22-16)24-11-7-15-13(12-24)2-3-17(25)21-15;3-2(4,5)1(6)7/h2-3,6,10,14,19H,4-5,7-9,11-12H2,1H3,(H,21,25);(H,6,7).
What are the key properties of 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167914161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).