tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C25H36N8O3 — CID 71108668

IUPACtert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(NCCN3CCOCC3)n3ncc(-c4cn[nH]c4)c3n2)C1
InChIInChI=1S/C25H36N8O3/c1-25(2,3)36-24(34)32-7-4-5-18(17-32)21-13-22(26-6-8-31-9-11-35-12-10-31)33-23(30-21)20(16-29-33)19-14-27-28-15-19/h13-16,18,26H,4-12,17H2,1-3H3,(H,27,28)
InChIKeyHJFPYHSMRBMZNE-UHFFFAOYSA-N
MW496.62 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 71108668) has the molecular formula C25H36N8O3 and a molecular weight of 496.62 g/mol. Its IUPAC name is tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID71108668
Molecular FormulaC25H36N8O3
Molecular Weight496.62 g/mol
Exact Mass496.29
IUPAC Nametert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(NCCN3CCOCC3)n3ncc(-c4cn[nH]c4)c3n2)C1
InChIInChI=1S/C25H36N8O3/c1-25(2,3)36-24(34)32-7-4-5-18(17-32)21-13-22(26-6-8-31-9-11-35-12-10-31)33-23(30-21)20(16-29-33)19-14-27-28-15-19/h13-16,18,26H,4-12,17H2,1-3H3,(H,27,28)
InChIKeyHJFPYHSMRBMZNE-UHFFFAOYSA-N
XLogP2.98
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 71108668) is tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(NCCN3CCOCC3)n3ncc(-c4cn[nH]c4)c3n2)C1.
What is the InChIKey of tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is HJFPYHSMRBMZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O3/c1-25(2,3)36-24(34)32-7-4-5-18(17-32)21-13-22(26-6-8-31-9-11-35-12-10-31)33-23(30-21)20(16-29-33)19-14-27-28-15-19/h13-16,18,26H,4-12,17H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 496.62 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(2-morpholin-4-ylethylamino)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71108668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).