tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C25H33N7O4 — CID 135388291

IUPACtert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2nc(NC=O)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C25H33N7O4/c1-24(2,3)36-23(34)29-25(4)10-12-31(13-11-25)19-14-26-20-21(27-16-33)30-32(22(20)28-19)15-17-6-8-18(35-5)9-7-17/h6-9,14,16H,10-13,15H2,1-5H3,(H,29,34)(H,27,30,33)
InChIKeyABEFDEVATNUOHI-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135388291) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID135388291
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Nametert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2nc(NC=O)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C25H33N7O4/c1-24(2,3)36-23(34)29-25(4)10-12-31(13-11-25)19-14-26-20-21(27-16-33)30-32(22(20)28-19)15-17-6-8-18(35-5)9-7-17/h6-9,14,16H,10-13,15H2,1-5H3,(H,29,34)(H,27,30,33)
InChIKeyABEFDEVATNUOHI-UHFFFAOYSA-N
XLogP3.34
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 135388291) is tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(NC=O)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is ABEFDEVATNUOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-24(2,3)36-23(34)29-25(4)10-12-31(13-11-25)19-14-26-20-21(27-16-33)30-32(22(20)28-19)15-17-6-8-18(35-5)9-7-17/h6-9,14,16H,10-13,15H2,1-5H3,(H,29,34)(H,27,30,33).
What are the key properties of tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-formamido-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135388291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).