6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C18H19ClFN7O — CID 166058827

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCC1(N)CCN(c2nc(C(N)=O)c3c(-c4cccc(F)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C18H19ClFN7O/c1-18(22)5-7-27(8-6-18)17-23-14(15(21)28)11-13(25-26-16(11)24-17)9-3-2-4-10(20)12(9)19/h2-4H,5-8,22H2,1H3,(H2,21,28)(H,23,24,25,26)
InChIKeyDPKUXLUHRFLBEL-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.23
Rot. Bonds3

About 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166058827) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID166058827
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCC1(N)CCN(c2nc(C(N)=O)c3c(-c4cccc(F)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C18H19ClFN7O/c1-18(22)5-7-27(8-6-18)17-23-14(15(21)28)11-13(25-26-16(11)24-17)9-3-2-4-10(20)12(9)19/h2-4H,5-8,22H2,1H3,(H2,21,28)(H,23,24,25,26)
InChIKeyDPKUXLUHRFLBEL-UHFFFAOYSA-N
XLogP2.23
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166058827) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is CC1(N)CCN(c2nc(C(N)=O)c3c(-c4cccc(F)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is DPKUXLUHRFLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-18(22)5-7-27(8-6-18)17-23-14(15(21)28)11-13(25-26-16(11)24-17)9-3-2-4-10(20)12(9)19/h2-4H,5-8,22H2,1H3,(H2,21,28)(H,23,24,25,26).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 403.85 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166058827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).