tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate

C26H38N6O4 — CID 154678208

IUPACtert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate
SMILESCCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OCC
InChIInChI=1S/C26H38N6O4/c1-6-34-22(35-7-2)14-20-23(28-17-29-24(20)31-25(33)36-26(3,4)5)19-15-30-32(16-19)21(12-13-27)18-10-8-9-11-18/h15-18,21-22H,6-12,14H2,1-5H3,(H,28,29,31,33)/t21-/m1/s1
InChIKeyZLUNHGFIWUJGDQ-OAQYLSRUSA-N
MW498.63 g/mol
LogP5.27
Rot. Bonds11

About tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate

tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate (PubChem CID 154678208) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate
PubChem CID154678208
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC Nametert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate
SMILESCCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OCC
InChIInChI=1S/C26H38N6O4/c1-6-34-22(35-7-2)14-20-23(28-17-29-24(20)31-25(33)36-26(3,4)5)19-15-30-32(16-19)21(12-13-27)18-10-8-9-11-18/h15-18,21-22H,6-12,14H2,1-5H3,(H,28,29,31,33)/t21-/m1/s1
InChIKeyZLUNHGFIWUJGDQ-OAQYLSRUSA-N
XLogP5.27
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate (CID 154678208) is tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate is CCOC(Cc1c(NC(=O)OC(C)(C)C)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OCC.
What is the InChIKey of tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate?
The InChIKey is ZLUNHGFIWUJGDQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-6-34-22(35-7-2)14-20-23(28-17-29-24(20)31-25(33)36-26(3,4)5)19-15-30-32(16-19)21(12-13-27)18-10-8-9-11-18/h15-18,21-22H,6-12,14H2,1-5H3,(H,28,29,31,33)/t21-/m1/s1.
What are the key properties of tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate?
tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate has a molecular weight of 498.63 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 154678208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).