1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide

C21H25F3N8O — CID 45486159

IUPAC1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide
SMILESCCN(CCC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIInChI=1S/C21H25F3N8O/c1-2-30(10-6-21(22,23)24)20(33)14-5-3-8-31(12-14)16-11-15(27-13-28-16)17-18(25)29-32-9-4-7-26-19(17)32/h4,7,9,11,13-14H,2-3,5-6,8,10,12H2,1H3,(H2,25,29)
InChIKeyDWPLJUAHYRWOBJ-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.79
Rot. Bonds6

About 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide

1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide (PubChem CID 45486159) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide
PubChem CID45486159
Molecular FormulaC21H25F3N8O
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide
SMILESCCN(CCC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIInChI=1S/C21H25F3N8O/c1-2-30(10-6-21(22,23)24)20(33)14-5-3-8-31(12-14)16-11-15(27-13-28-16)17-18(25)29-32-9-4-7-26-19(17)32/h4,7,9,11,13-14H,2-3,5-6,8,10,12H2,1H3,(H2,25,29)
InChIKeyDWPLJUAHYRWOBJ-UHFFFAOYSA-N
XLogP2.79
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide?
The IUPAC name of 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide (CID 45486159) is 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide is CCN(CCC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1.
What is the InChIKey of 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide?
The InChIKey is DWPLJUAHYRWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-2-30(10-6-21(22,23)24)20(33)14-5-3-8-31(12-14)16-11-15(27-13-28-16)17-18(25)29-32-9-4-7-26-19(17)32/h4,7,9,11,13-14H,2-3,5-6,8,10,12H2,1H3,(H2,25,29).
What are the key properties of 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide?
1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide is sourced from PubChem (CID 45486159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).