methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

C18H21ClF2N4O3 — CID 168853612

IUPACmethyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(C4CC(F)(F)C4)c3n2)CC1
InChIInChI=1S/C18H21ClF2N4O3/c1-27-16(26)17(28-2)5-3-10(4-6-17)14-23-13(19)12-9-22-25(15(12)24-14)11-7-18(20,21)8-11/h9-11H,3-8H2,1-2H3
InChIKeyIVIFSLKKMUUNOI-UHFFFAOYSA-N
MW414.84 g/mol
LogP3.67
Rot. Bonds4

About methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853612) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID168853612
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC Namemethyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(C4CC(F)(F)C4)c3n2)CC1
InChIInChI=1S/C18H21ClF2N4O3/c1-27-16(26)17(28-2)5-3-10(4-6-17)14-23-13(19)12-9-22-25(15(12)24-14)11-7-18(20,21)8-11/h9-11H,3-8H2,1-2H3
InChIKeyIVIFSLKKMUUNOI-UHFFFAOYSA-N
XLogP3.67
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.67
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-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853612) is methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(C4CC(F)(F)C4)c3n2)CC1.
What is the InChIKey of methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is IVIFSLKKMUUNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O3/c1-27-16(26)17(28-2)5-3-10(4-6-17)14-23-13(19)12-9-22-25(15(12)24-14)11-7-18(20,21)8-11/h9-11H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 414.84 g/mol, XLogP of 3.67, 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-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).