tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C24H32N6O3S — CID 135387910

IUPACtert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C24H32N6O3S/c1-23(2,3)33-22(31)27-24(4)10-12-29(13-11-24)18-14-25-19-20(26-18)30(28-21(19)34)15-16-6-8-17(32-5)9-7-16/h6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34)
InChIKeyHBBBCEOIWWPFQV-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135387910) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID135387910
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Nametert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C24H32N6O3S/c1-23(2,3)33-22(31)27-24(4)10-12-29(13-11-24)18-14-25-19-20(26-18)30(28-21(19)34)15-16-6-8-17(32-5)9-7-16/h6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34)
InChIKeyHBBBCEOIWWPFQV-UHFFFAOYSA-N
XLogP4.43
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 134473815
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142485024
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(methylcarbamoyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142484739
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 135388702
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl N-[1-[5-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
CID 134434726
methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
CID 166465244
[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 135388770
tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142485031
6-(6-azaspiro[2.5]octan-6-yl)-1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-one
CID 178072718
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 135387910) is tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is HBBBCEOIWWPFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-23(2,3)33-22(31)27-24(4)10-12-29(13-11-24)18-14-25-19-20(26-18)30(28-21(19)34)15-16-6-8-17(32-5)9-7-16/h6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34).
What are the key properties of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 484.63 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135387910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).