6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C18H19Cl2N7O2 — CID 166058834

IUPAC6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC(N)(CO)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C18H19Cl2N7O2/c19-10-3-1-2-9(12(10)20)13-11-14(15(21)29)23-17(24-16(11)26-25-13)27-6-4-18(22,8-28)5-7-27/h1-3,28H,4-8,22H2,(H2,21,29)(H,23,24,25,26)
InChIKeyALKQOVPJLWZDIV-UHFFFAOYSA-N
MW436.30 g/mol
LogP1.72
Rot. Bonds4

About 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166058834) has the molecular formula C18H19Cl2N7O2 and a molecular weight of 436.30 g/mol. Its IUPAC name is 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID166058834
Molecular FormulaC18H19Cl2N7O2
Molecular Weight436.30 g/mol
Exact Mass435.10
IUPAC Name6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2CCC(N)(CO)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C18H19Cl2N7O2/c19-10-3-1-2-9(12(10)20)13-11-14(15(21)29)23-17(24-16(11)26-25-13)27-6-4-18(22,8-28)5-7-27/h1-3,28H,4-8,22H2,(H2,21,29)(H,23,24,25,26)
InChIKeyALKQOVPJLWZDIV-UHFFFAOYSA-N
XLogP1.72
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166058834) is 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is NC(=O)c1nc(N2CCC(N)(CO)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.
What is the InChIKey of 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is ALKQOVPJLWZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N7O2/c19-10-3-1-2-9(12(10)20)13-11-14(15(21)29)23-17(24-16(11)26-25-13)27-6-4-18(22,8-28)5-7-27/h1-3,28H,4-8,22H2,(H2,21,29)(H,23,24,25,26).
What are the key properties of 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 436.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166058834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).