tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate

C24H27Cl2N7O2 — CID 156805638

IUPACtert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate
SMILESCCC1(NC(=O)OC(C)(C)C)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C24H27Cl2N7O2/c1-5-24(30-22(34)35-23(2,3)4)9-11-33(12-10-24)21-28-16(13-27)17-19(31-32-20(17)29-21)14-7-6-8-15(25)18(14)26/h6-8H,5,9-12H2,1-4H3,(H,30,34)(H,28,29,31,32)
InChIKeyWNUKTJHXODGZDN-UHFFFAOYSA-N
MW516.43 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate

tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate (PubChem CID 156805638) has the molecular formula C24H27Cl2N7O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate
PubChem CID156805638
Molecular FormulaC24H27Cl2N7O2
Molecular Weight516.43 g/mol
Exact Mass515.16
IUPAC Nametert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate
SMILESCCC1(NC(=O)OC(C)(C)C)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C24H27Cl2N7O2/c1-5-24(30-22(34)35-23(2,3)4)9-11-33(12-10-24)21-28-16(13-27)17-19(31-32-20(17)29-21)14-7-6-8-15(25)18(14)26/h6-8H,5,9-12H2,1-4H3,(H,30,34)(H,28,29,31,32)
InChIKeyWNUKTJHXODGZDN-UHFFFAOYSA-N
XLogP5.47
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10954243, Example 1
CID 147272133
US10954243, Example 10
CID 147667084
US10954243, Example 4
CID 149129496
Tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 151772409
Tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300170
1-[3-(2,3-dichlorophenyl)-4-(difluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylpiperidin-4-amine
CID 154640337
6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805671
6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805745
tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 156805778
Tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 162470042
tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 166070618
6-(2,3-dichlorophenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 68355201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate (CID 156805638) is tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate is CCC1(NC(=O)OC(C)(C)C)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate?
The InChIKey is WNUKTJHXODGZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N7O2/c1-5-24(30-22(34)35-23(2,3)4)9-11-33(12-10-24)21-28-16(13-27)17-19(31-32-20(17)29-21)14-7-6-8-15(25)18(14)26/h6-8H,5,9-12H2,1-4H3,(H,30,34)(H,28,29,31,32).
What are the key properties of tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate has a molecular weight of 516.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-ethylpiperidin-4-yl]carbamate is sourced from PubChem (CID 156805638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).