tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate

C21H30ClN5O4 — CID 59591735

IUPACtert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Oc2nc(Cl)nc3c2cnn3C2CCCCO2)CC1
InChIInChI=1S/C21H30ClN5O4/c1-21(2,3)31-20(28)24-13-7-9-14(10-8-13)30-18-15-12-23-27(16-6-4-5-11-29-16)17(15)25-19(22)26-18/h12-14,16H,4-11H2,1-3H3,(H,24,28)
InChIKeySDZRMXZPLODMAD-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate

tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate (PubChem CID 59591735) has the molecular formula C21H30ClN5O4 and a molecular weight of 451.96 g/mol. Its IUPAC name is tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate
PubChem CID59591735
Molecular FormulaC21H30ClN5O4
Molecular Weight451.96 g/mol
Exact Mass451.20
IUPAC Nametert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Oc2nc(Cl)nc3c2cnn3C2CCCCO2)CC1
InChIInChI=1S/C21H30ClN5O4/c1-21(2,3)31-20(28)24-13-7-9-14(10-8-13)30-18-15-12-23-27(16-6-4-5-11-29-16)17(15)25-19(22)26-18/h12-14,16H,4-11H2,1-3H3,(H,24,28)
InChIKeySDZRMXZPLODMAD-UHFFFAOYSA-N
XLogP4.39
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate (CID 59591735) is tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Oc2nc(Cl)nc3c2cnn3C2CCCCO2)CC1.
What is the InChIKey of tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate?
The InChIKey is SDZRMXZPLODMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O4/c1-21(2,3)31-20(28)24-13-7-9-14(10-8-13)30-18-15-12-23-27(16-6-4-5-11-29-16)17(15)25-19(22)26-18/h12-14,16H,4-11H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate?
tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate has a molecular weight of 451.96 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 59591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).