[5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate

C18H18F3N7O3 — CID 169291407

IUPAC[5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2nc(-c3ccnc(NCC4CCNCC4O)n3)ccn2n1)C(F)(F)F
InChIInChI=1S/C18H18F3N7O3/c19-18(20,21)16(30)31-15-7-14-25-12(3-6-28(14)27-15)11-2-5-23-17(26-11)24-8-10-1-4-22-9-13(10)29/h2-3,5-7,10,13,22,29H,1,4,8-9H2,(H,23,24,26)
InChIKeyCRMLBPRWQUJWGV-UHFFFAOYSA-N
MW437.38 g/mol
LogP1.04
Rot. Bonds5

About [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate

[5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 169291407) has the molecular formula C18H18F3N7O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID169291407
Molecular FormulaC18H18F3N7O3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name[5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2nc(-c3ccnc(NCC4CCNCC4O)n3)ccn2n1)C(F)(F)F
InChIInChI=1S/C18H18F3N7O3/c19-18(20,21)16(30)31-15-7-14-25-12(3-6-28(14)27-15)11-2-5-23-17(26-11)24-8-10-1-4-22-9-13(10)29/h2-3,5-7,10,13,22,29H,1,4,8-9H2,(H,23,24,26)
InChIKeyCRMLBPRWQUJWGV-UHFFFAOYSA-N
XLogP1.04
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

US10759793, Example 50
CID 124125688
US10759793, Example 49
CID 155903368
US20230322792, Example I-7
CID 169291399
2-amino-N-(4-piperidin-3-yloxypyridin-3-yl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86305130
2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90448348
[2-Amino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]amino]methanol
CID 123334583
(3R)-3-[5-fluoro-6-(2-hydroxyethylamino)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 124125654
(3R)-3-[(5-fluoro-6-propan-2-yloxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 124125695
1-[5-fluoro-6-[(3R)-piperidin-3-yl]oxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-ol
CID 124125738
3-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]oxypropan-1-ol
CID 124125799
(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 124125837
2-[[5-fluoro-6-[(3R)-piperidin-3-yl]oxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]ethanol
CID 124125936

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate (CID 169291407) is [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc2nc(-c3ccnc(NCC4CCNCC4O)n3)ccn2n1)C(F)(F)F.
What is the InChIKey of [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is CRMLBPRWQUJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O3/c19-18(20,21)16(30)31-15-7-14-25-12(3-6-28(14)27-15)11-2-5-23-17(26-11)24-8-10-1-4-22-9-13(10)29/h2-3,5-7,10,13,22,29H,1,4,8-9H2,(H,23,24,26).
What are the key properties of [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
[5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 437.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(3-hydroxypiperidin-4-yl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 169291407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).