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

C27H38N6O3 — CID 59663121

IUPACtert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate
SMILESCOCCCN(Cc1ccc(Nc2ncc3cnn(C4CCCCC4)c3n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N6O3/c1-27(2,3)36-26(34)32(15-8-16-35-4)19-20-11-13-22(14-12-20)30-25-28-17-21-18-29-33(24(21)31-25)23-9-6-5-7-10-23/h11-14,17-18,23H,5-10,15-16,19H2,1-4H3,(H,28,30,31)
InChIKeyFMRZMXRCQUCJNX-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.85
Rot. Bonds9

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

tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate (PubChem CID 59663121) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate
PubChem CID59663121
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Nametert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate
SMILESCOCCCN(Cc1ccc(Nc2ncc3cnn(C4CCCCC4)c3n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N6O3/c1-27(2,3)36-26(34)32(15-8-16-35-4)19-20-11-13-22(14-12-20)30-25-28-17-21-18-29-33(24(21)31-25)23-9-6-5-7-10-23/h11-14,17-18,23H,5-10,15-16,19H2,1-4H3,(H,28,30,31)
InChIKeyFMRZMXRCQUCJNX-UHFFFAOYSA-N
XLogP5.85
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate (CID 59663121) is tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate is COCCCN(Cc1ccc(Nc2ncc3cnn(C4CCCCC4)c3n2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate?
The InChIKey is FMRZMXRCQUCJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-27(2,3)36-26(34)32(15-8-16-35-4)19-20-11-13-22(14-12-20)30-25-28-17-21-18-29-33(24(21)31-25)23-9-6-5-7-10-23/h11-14,17-18,23H,5-10,15-16,19H2,1-4H3,(H,28,30,31).
What are the key properties of tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate?
tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate has a molecular weight of 494.64 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 59663121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).