tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate

C23H32N6O2 — CID 155414507

IUPACtert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate
SMILESCC(C)Cc1nc(NCC(NC(=O)OC(C)(C)C)c2ccccc2)nc2c1cnn2C
InChIInChI=1S/C23H32N6O2/c1-15(2)12-18-17-13-25-29(6)20(17)28-21(26-18)24-14-19(16-10-8-7-9-11-16)27-22(30)31-23(3,4)5/h7-11,13,15,19H,12,14H2,1-6H3,(H,27,30)(H,24,26,28)
InChIKeyNUEGAZMTAMHXNE-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate

tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate (PubChem CID 155414507) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate
PubChem CID155414507
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Nametert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate
SMILESCC(C)Cc1nc(NCC(NC(=O)OC(C)(C)C)c2ccccc2)nc2c1cnn2C
InChIInChI=1S/C23H32N6O2/c1-15(2)12-18-17-13-25-29(6)20(17)28-21(26-18)24-14-19(16-10-8-7-9-11-16)27-22(30)31-23(3,4)5/h7-11,13,15,19H,12,14H2,1-6H3,(H,27,30)(H,24,26,28)
InChIKeyNUEGAZMTAMHXNE-UHFFFAOYSA-N
XLogP4.24
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
N'-(1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl)-1-phenylethane-1,2-diamine
CID 155413689
tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide
CID 111465379
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
tert-butyl N-[2-(1-ethoxypropan-2-ylamino)-1-phenylethyl]carbamate
CID 103786410
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
tert-butyl N-[2-(furan-3-ylmethylamino)-1-phenylethyl]carbamate
CID 103700823
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate (CID 155414507) is tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate is CC(C)Cc1nc(NCC(NC(=O)OC(C)(C)C)c2ccccc2)nc2c1cnn2C.
What is the InChIKey of tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate?
The InChIKey is NUEGAZMTAMHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-15(2)12-18-17-13-25-29(6)20(17)28-21(26-18)24-14-19(16-10-8-7-9-11-16)27-22(30)31-23(3,4)5/h7-11,13,15,19H,12,14H2,1-6H3,(H,27,30)(H,24,26,28).
What are the key properties of tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate?
tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate has a molecular weight of 424.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-methyl-4-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 155414507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).