2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H26F3N7O — CID 69093695

IUPAC2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCN(CCOC)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H26F3N7O/c1-12-15(24-17-23-10-14(18(19,20)21)16(22-2)25-17)11-28(26-12)13-4-6-27(7-5-13)8-9-29-3/h10-11,13H,4-9H2,1-3H3,(H2,22,23,24,25)
InChIKeyKQZXYJBWIDZBDR-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.07
Rot. Bonds7

About 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093695) has the molecular formula C18H26F3N7O and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093695
Molecular FormulaC18H26F3N7O
Molecular Weight413.45 g/mol
Exact Mass413.22
IUPAC Name2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCN(CCOC)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H26F3N7O/c1-12-15(24-17-23-10-14(18(19,20)21)16(22-2)25-17)11-28(26-12)13-4-6-27(7-5-13)8-9-29-3/h10-11,13H,4-9H2,1-3H3,(H2,22,23,24,25)
InChIKeyKQZXYJBWIDZBDR-UHFFFAOYSA-N
XLogP3.07
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093695) is 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3CCN(CCOC)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KQZXYJBWIDZBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O/c1-12-15(24-17-23-10-14(18(19,20)21)16(22-2)25-17)11-28(26-12)13-4-6-27(7-5-13)8-9-29-3/h10-11,13H,4-9H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 413.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).