methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

C15H19ClN4O3 — CID 168853560

IUPACmethyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])n1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C15H19ClN4O3/c1-20-13-10(8-17-20)11(16)18-12(19-13)9-4-6-15(23-3,7-5-9)14(21)22-2/h8-9H,4-7H2,1-3H3/i1D3
InChIKeyITSDHDIQPMUGHC-FIBGUPNXSA-N
MW341.81 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853560) has the molecular formula C15H19ClN4O3 and a molecular weight of 341.81 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID168853560
Molecular FormulaC15H19ClN4O3
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Namemethyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])n1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C15H19ClN4O3/c1-20-13-10(8-17-20)11(16)18-12(19-13)9-4-6-15(23-3,7-5-9)14(21)22-2/h8-9H,4-7H2,1-3H3/i1D3
InChIKeyITSDHDIQPMUGHC-FIBGUPNXSA-N
XLogP2.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853560) is methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is [2H]C([2H])([2H])n1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21.
What is the InChIKey of methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is ITSDHDIQPMUGHC-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c1-20-13-10(8-17-20)11(16)18-12(19-13)9-4-6-15(23-3,7-5-9)14(21)22-2/h8-9H,4-7H2,1-3H3/i1D3.
What are the key properties of methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 341.81 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).