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

C19H28F3N7O — CID 69093164

IUPAC4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C3CCN(CCOC)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H28F3N7O/c1-4-23-17-15(19(20,21)22)11-24-18(26-17)25-16-12-29(27-13(16)2)14-5-7-28(8-6-14)9-10-30-3/h11-12,14H,4-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyBTSSYBIKLLGTAS-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.46
Rot. Bonds8

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

4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093164) has the molecular formula C19H28F3N7O and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093164
Molecular FormulaC19H28F3N7O
Molecular Weight427.48 g/mol
Exact Mass427.23
IUPAC Name4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C3CCN(CCOC)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H28F3N7O/c1-4-23-17-15(19(20,21)22)11-24-18(26-17)25-16-12-29(27-13(16)2)14-5-7-28(8-6-14)9-10-30-3/h11-12,14H,4-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyBTSSYBIKLLGTAS-UHFFFAOYSA-N
XLogP3.46
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093164) is 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn(C3CCN(CCOC)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BTSSYBIKLLGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N7O/c1-4-23-17-15(19(20,21)22)11-24-18(26-17)25-16-12-29(27-13(16)2)14-5-7-28(8-6-14)9-10-30-3/h11-12,14H,4-10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 427.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[1-[1-(2-methoxyethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).