ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate

C17H25N5O2 — CID 56890028

IUPACethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1nc(C2CCCC2)nc2c1cnn2C
InChIInChI=1S/C17H25N5O2/c1-4-24-14(23)9-11(2)19-16-13-10-18-22(3)17(13)21-15(20-16)12-7-5-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyNLXJFYXONIWIRU-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.77
Rot. Bonds6

About ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate

ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate (PubChem CID 56890028) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
PubChem CID56890028
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nameethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1nc(C2CCCC2)nc2c1cnn2C
InChIInChI=1S/C17H25N5O2/c1-4-24-14(23)9-11(2)19-16-13-10-18-22(3)17(13)21-15(20-16)12-7-5-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyNLXJFYXONIWIRU-UHFFFAOYSA-N
XLogP2.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate (CID 56890028) is ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate is CCOC(=O)CC(C)Nc1nc(C2CCCC2)nc2c1cnn2C.
What is the InChIKey of ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
The InChIKey is NLXJFYXONIWIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-24-14(23)9-11(2)19-16-13-10-18-22(3)17(13)21-15(20-16)12-7-5-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate?
ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate has a molecular weight of 331.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 56890028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).