N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C21H21ClN8O — CID 162644817

IUPACN-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(c4ccc(Cl)nn4)CC3)ncc12
InChIInChI=1S/C21H21ClN8O/c1-31-16-5-3-2-4-14(16)19-15-12-23-21(25-20(15)29-28-19)24-13-8-10-30(11-9-13)18-7-6-17(22)26-27-18/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,28,29)
InChIKeyPVKDHQYSXBFPIJ-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.55
Rot. Bonds5

About N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 162644817) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID162644817
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC NameN-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(c4ccc(Cl)nn4)CC3)ncc12
InChIInChI=1S/C21H21ClN8O/c1-31-16-5-3-2-4-14(16)19-15-12-23-21(25-20(15)29-28-19)24-13-8-10-30(11-9-13)18-7-6-17(22)26-27-18/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,28,29)
InChIKeyPVKDHQYSXBFPIJ-UHFFFAOYSA-N
XLogP3.55
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 162644817) is N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccccc1-c1[nH]nc2nc(NC3CCN(c4ccc(Cl)nn4)CC3)ncc12.
What is the InChIKey of N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is PVKDHQYSXBFPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-31-16-5-3-2-4-14(16)19-15-12-23-21(25-20(15)29-28-19)24-13-8-10-30(11-9-13)18-7-6-17(22)26-27-18/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,28,29).
What are the key properties of N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 436.91 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 162644817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).