methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate

C24H30N6O3S — CID 16905173

IUPACmethyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NCCn1ncc2c(N3CCCCC3)nc(SC(C)C)nc21
InChIInChI=1S/C24H30N6O3S/c1-16(2)34-24-27-20(29-12-7-4-8-13-29)19-15-26-30(21(19)28-24)14-11-25-22(31)17-9-5-6-10-18(17)23(32)33-3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,25,31)
InChIKeyABCAQWASSBPMRP-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.53
Rot. Bonds8

About methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate

methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate (PubChem CID 16905173) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
PubChem CID16905173
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Namemethyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NCCn1ncc2c(N3CCCCC3)nc(SC(C)C)nc21
InChIInChI=1S/C24H30N6O3S/c1-16(2)34-24-27-20(29-12-7-4-8-13-29)19-15-26-30(21(19)28-24)14-11-25-22(31)17-9-5-6-10-18(17)23(32)33-3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,25,31)
InChIKeyABCAQWASSBPMRP-UHFFFAOYSA-N
XLogP3.53
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905464
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
2-ethylsulfanyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905165
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 16905248
2-phenoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16905118
5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905239
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905074
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 16905106
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16905297
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate (CID 16905173) is methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccccc1C(=O)NCCn1ncc2c(N3CCCCC3)nc(SC(C)C)nc21.
What is the InChIKey of methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
The InChIKey is ABCAQWASSBPMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-16(2)34-24-27-20(29-12-7-4-8-13-29)19-15-26-30(21(19)28-24)14-11-25-22(31)17-9-5-6-10-18(17)23(32)33-3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,25,31).
What are the key properties of methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate has a molecular weight of 482.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 16905173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).