methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

C17H23ClN4O4 — CID 168853538

IUPACmethyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C17H23ClN4O4/c1-24-9-8-22-15-12(10-19-22)13(18)20-14(21-15)11-4-6-17(26-3,7-5-11)16(23)25-2/h10-11H,4-9H2,1-3H3
InChIKeyCCXOLEDLXYUUTN-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853538) has the molecular formula C17H23ClN4O4 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID168853538
Molecular FormulaC17H23ClN4O4
Molecular Weight382.85 g/mol
Exact Mass382.14
IUPAC Namemethyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C17H23ClN4O4/c1-24-9-8-22-15-12(10-19-22)13(18)20-14(21-15)11-4-6-17(26-3,7-5-11)16(23)25-2/h10-11H,4-9H2,1-3H3
InChIKeyCCXOLEDLXYUUTN-UHFFFAOYSA-N
XLogP2.34
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853538) is methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21.
What is the InChIKey of methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is CCXOLEDLXYUUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4/c1-24-9-8-22-15-12(10-19-22)13(18)20-14(21-15)11-4-6-17(26-3,7-5-11)16(23)25-2/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).