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

C16H19ClF2N4O3 — CID 168853587

IUPACmethyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CC(F)F)c3n2)CC1
InChIInChI=1S/C16H19ClF2N4O3/c1-25-15(24)16(26-2)5-3-9(4-6-16)13-21-12(17)10-7-20-23(8-11(18)19)14(10)22-13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyTULQNSREACUNPS-UHFFFAOYSA-N
MW388.80 g/mol
LogP2.96
Rot. Bonds5

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

methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853587) has the molecular formula C16H19ClF2N4O3 and a molecular weight of 388.80 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID168853587
Molecular FormulaC16H19ClF2N4O3
Molecular Weight388.80 g/mol
Exact Mass388.11
IUPAC Namemethyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CC(F)F)c3n2)CC1
InChIInChI=1S/C16H19ClF2N4O3/c1-25-15(24)16(26-2)5-3-9(4-6-16)13-21-12(17)10-7-20-23(8-11(18)19)14(10)22-13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyTULQNSREACUNPS-UHFFFAOYSA-N
XLogP2.96
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 52.96
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-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853587) is methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CC(F)F)c3n2)CC1.
What is the InChIKey of methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is TULQNSREACUNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4O3/c1-25-15(24)16(26-2)5-3-9(4-6-16)13-21-12(17)10-7-20-23(8-11(18)19)14(10)22-13/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 388.80 g/mol, XLogP of 2.96, 5 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-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).