tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate

C22H30N6O4 — CID 164765441

IUPACtert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate
SMILESCC(C)n1nc(-c2ncc(CC(=O)OC(C)(C)C)cn2)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N6O4/c1-13(2)28-19(26-20(30)32-22(6,7)8)15(10-23)17(27-28)18-24-11-14(12-25-18)9-16(29)31-21(3,4)5/h11-13H,9H2,1-8H3,(H,26,30)
InChIKeyJGDUSVPNHNMOID-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate

tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate (PubChem CID 164765441) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate
PubChem CID164765441
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nametert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate
SMILESCC(C)n1nc(-c2ncc(CC(=O)OC(C)(C)C)cn2)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N6O4/c1-13(2)28-19(26-20(30)32-22(6,7)8)15(10-23)17(27-28)18-24-11-14(12-25-18)9-16(29)31-21(3,4)5/h11-13H,9H2,1-8H3,(H,26,30)
InChIKeyJGDUSVPNHNMOID-UHFFFAOYSA-N
XLogP4.02
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate (CID 164765441) is tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate is CC(C)n1nc(-c2ncc(CC(=O)OC(C)(C)C)cn2)c(C#N)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate?
The InChIKey is JGDUSVPNHNMOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-13(2)28-19(26-20(30)32-22(6,7)8)15(10-23)17(27-28)18-24-11-14(12-25-18)9-16(29)31-21(3,4)5/h11-13H,9H2,1-8H3,(H,26,30).
What are the key properties of tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate?
tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate has a molecular weight of 442.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 164765441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).