tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate

C28H38N6O3 — CID 59686670

IUPACtert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(CNC2CCOCC2)cc1)c1ncc2cnn(C3CCCCC3)c2n1
InChIInChI=1S/C28H38N6O3/c1-28(2,3)37-27(35)33(23-11-9-20(10-12-23)17-29-22-13-15-36-16-14-22)26-30-18-21-19-31-34(25(21)32-26)24-7-5-4-6-8-24/h9-12,18-19,22,24,29H,4-8,13-17H2,1-3H3
InChIKeyRLAKXLVSJXWXRW-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate

tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate (PubChem CID 59686670) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate
PubChem CID59686670
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Nametert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(CNC2CCOCC2)cc1)c1ncc2cnn(C3CCCCC3)c2n1
InChIInChI=1S/C28H38N6O3/c1-28(2,3)37-27(35)33(23-11-9-20(10-12-23)17-29-22-13-15-36-16-14-22)26-30-18-21-19-31-34(25(21)32-26)24-7-5-4-6-8-24/h9-12,18-19,22,24,29H,4-8,13-17H2,1-3H3
InChIKeyRLAKXLVSJXWXRW-UHFFFAOYSA-N
XLogP5.67
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate (CID 59686670) is tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate is CC(C)(C)OC(=O)N(c1ccc(CNC2CCOCC2)cc1)c1ncc2cnn(C3CCCCC3)c2n1.
What is the InChIKey of tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate?
The InChIKey is RLAKXLVSJXWXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-28(2,3)37-27(35)33(23-11-9-20(10-12-23)17-29-22-13-15-36-16-14-22)26-30-18-21-19-31-34(25(21)32-26)24-7-5-4-6-8-24/h9-12,18-19,22,24,29H,4-8,13-17H2,1-3H3.
What are the key properties of tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate?
tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-N-[4-[(oxan-4-ylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 59686670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).