[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate

C19H26ClN5O3 — CID 157189272

IUPAC[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H26ClN5O3/c1-4-14-10(2)15(27-11(3)26)18(28-14)25-17-13(9-21-25)16(23-19(20)24-17)22-12-7-5-6-8-12/h9-10,12,14-15,18H,4-8H2,1-3H3,(H,22,23,24)/t10-,14-,15-,18-/m1/s1
InChIKeyNPIRBRYNPQCFNM-YVLZZHOMSA-N
MW407.90 g/mol
LogP3.71
Rot. Bonds5

About [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 157189272) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID157189272
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H26ClN5O3/c1-4-14-10(2)15(27-11(3)26)18(28-14)25-17-13(9-21-25)16(23-19(20)24-17)22-12-7-5-6-8-12/h9-10,12,14-15,18H,4-8H2,1-3H3,(H,22,23,24)/t10-,14-,15-,18-/m1/s1
InChIKeyNPIRBRYNPQCFNM-YVLZZHOMSA-N
XLogP3.71
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate (CID 157189272) is [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is NPIRBRYNPQCFNM-YVLZZHOMSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-4-14-10(2)15(27-11(3)26)18(28-14)25-17-13(9-21-25)16(23-19(20)24-17)22-12-7-5-6-8-12/h9-10,12,14-15,18H,4-8H2,1-3H3,(H,22,23,24)/t10-,14-,15-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 407.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 157189272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).