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

C23H30ClN7O3 — CID 67161722

IUPAC2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)OCCN(C)C)c4OC)CC3)c12
InChIInChI=1S/C23H30ClN7O3/c1-5-17-19-21(28-27-17)25-14-26-22(19)31-8-6-30(7-9-31)18-13-15(24)12-16(20(18)33-4)23(32)34-11-10-29(2)3/h12-14H,5-11H2,1-4H3,(H,25,26,27,28)
InChIKeyPPFYSSAFVDTIPZ-UHFFFAOYSA-N
MW487.99 g/mol
LogP2.62
Rot. Bonds8

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

2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate (PubChem CID 67161722) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate
PubChem CID67161722
Molecular FormulaC23H30ClN7O3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC Name2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)OCCN(C)C)c4OC)CC3)c12
InChIInChI=1S/C23H30ClN7O3/c1-5-17-19-21(28-27-17)25-14-26-22(19)31-8-6-30(7-9-31)18-13-15(24)12-16(20(18)33-4)23(32)34-11-10-29(2)3/h12-14H,5-11H2,1-4H3,(H,25,26,27,28)
InChIKeyPPFYSSAFVDTIPZ-UHFFFAOYSA-N
XLogP2.62
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate (CID 67161722) is 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)OCCN(C)C)c4OC)CC3)c12.
What is the InChIKey of 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate?
The InChIKey is PPFYSSAFVDTIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O3/c1-5-17-19-21(28-27-17)25-14-26-22(19)31-8-6-30(7-9-31)18-13-15(24)12-16(20(18)33-4)23(32)34-11-10-29(2)3/h12-14H,5-11H2,1-4H3,(H,25,26,27,28).
What are the key properties of 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate?
2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate has a molecular weight of 487.99 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate is sourced from PubChem (CID 67161722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).