tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate

C25H25N5O4 — CID 11988960

IUPACtert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc2n1
InChIInChI=1S/C25H25N5O4/c1-25(2,3)34-20(31)15-30-14-19-22(26-16-27-23(19)29-30)28-24(32)33-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,16,21H,15H2,1-3H3,(H,26,27,28,29,32)
InChIKeyFTCXEWFFVPFYBH-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate

tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate (PubChem CID 11988960) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate
PubChem CID11988960
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Nametert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc2n1
InChIInChI=1S/C25H25N5O4/c1-25(2,3)34-20(31)15-30-14-19-22(26-16-27-23(19)29-30)28-24(32)33-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,16,21H,15H2,1-3H3,(H,26,27,28,29,32)
InChIKeyFTCXEWFFVPFYBH-UHFFFAOYSA-N
XLogP4.51
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid
CID 11989207
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl 2-(4-methyl-3-pyridin-2-ylpyrazol-1-yl)acetate
CID 146648401
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
CID 70011748
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160
methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate (CID 11988960) is tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate is CC(C)(C)OC(=O)Cn1cc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc2n1.
What is the InChIKey of tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate?
The InChIKey is FTCXEWFFVPFYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-25(2,3)34-20(31)15-30-14-19-22(26-16-27-23(19)29-30)28-24(32)33-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,16,21H,15H2,1-3H3,(H,26,27,28,29,32).
What are the key properties of tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate?
tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate has a molecular weight of 459.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(benzhydryloxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetate is sourced from PubChem (CID 11988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).