5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide

C23H31ClN8O2 — CID 67162194

IUPAC5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)NCCN(C)C)c4OC)CC3)c12
InChIInChI=1S/C23H31ClN8O2/c1-5-17-19-21(29-28-17)26-14-27-22(19)32-10-8-31(9-11-32)18-13-15(24)12-16(20(18)34-4)23(33)25-6-7-30(2)3/h12-14H,5-11H2,1-4H3,(H,25,33)(H,26,27,28,29)
InChIKeyJGUKUPRLVDSOPK-UHFFFAOYSA-N
MW487.01 g/mol
LogP2.20
Rot. Bonds8

About 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide

5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide (PubChem CID 67162194) has the molecular formula C23H31ClN8O2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide
PubChem CID67162194
Molecular FormulaC23H31ClN8O2
Molecular Weight487.01 g/mol
Exact Mass486.23
IUPAC Name5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)NCCN(C)C)c4OC)CC3)c12
InChIInChI=1S/C23H31ClN8O2/c1-5-17-19-21(29-28-17)26-14-27-22(19)32-10-8-31(9-11-32)18-13-15(24)12-16(20(18)34-4)23(33)25-6-7-30(2)3/h12-14H,5-11H2,1-4H3,(H,25,33)(H,26,27,28,29)
InChIKeyJGUKUPRLVDSOPK-UHFFFAOYSA-N
XLogP2.20
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide (CID 67162194) is 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)NCCN(C)C)c4OC)CC3)c12.
What is the InChIKey of 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide?
The InChIKey is JGUKUPRLVDSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN8O2/c1-5-17-19-21(29-28-17)26-14-27-22(19)32-10-8-31(9-11-32)18-13-15(24)12-16(20(18)34-4)23(33)25-6-7-30(2)3/h12-14H,5-11H2,1-4H3,(H,25,33)(H,26,27,28,29).
What are the key properties of 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide?
5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide has a molecular weight of 487.01 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 67162194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).