tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate

C25H38N6O2 — CID 169170015

IUPACtert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
SMILESCC(CC(=O)OC(C)(C)C)CC1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1
InChIInChI=1S/C25H38N6O2/c1-17(14-23(32)33-25(2,3)4)13-18-10-12-31(16-18)24-26-11-9-21(28-24)27-22-15-20(29-30-22)19-7-5-6-8-19/h9,11,15,17-19H,5-8,10,12-14,16H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyXNUYKMLCMLWBQH-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.19
Rot. Bonds8

About tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate

tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate (PubChem CID 169170015) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
PubChem CID169170015
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Nametert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
SMILESCC(CC(=O)OC(C)(C)C)CC1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1
InChIInChI=1S/C25H38N6O2/c1-17(14-23(32)33-25(2,3)4)13-18-10-12-31(16-18)24-26-11-9-21(28-24)27-22-15-20(29-30-22)19-7-5-6-8-19/h9,11,15,17-19H,5-8,10,12-14,16H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyXNUYKMLCMLWBQH-UHFFFAOYSA-N
XLogP5.19
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate (CID 169170015) is tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate is CC(CC(=O)OC(C)(C)C)CC1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1.
What is the InChIKey of tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate?
The InChIKey is XNUYKMLCMLWBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-17(14-23(32)33-25(2,3)4)13-18-10-12-31(16-18)24-26-11-9-21(28-24)27-22-15-20(29-30-22)19-7-5-6-8-19/h9,11,15,17-19H,5-8,10,12-14,16H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate?
tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate has a molecular weight of 454.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 169170015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).