2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone

C12H16N6O — CID 47139231

IUPAC2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone
SMILESCn1ncc2c(NCC(=O)N3CCCC3)ncnc21
InChIInChI=1S/C12H16N6O/c1-17-12-9(6-16-17)11(14-8-15-12)13-7-10(19)18-4-2-3-5-18/h6,8H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyFFXXZEKJADPRHN-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.40
Rot. Bonds3

About 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone

2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone (PubChem CID 47139231) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone
PubChem CID47139231
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone
SMILESCn1ncc2c(NCC(=O)N3CCCC3)ncnc21
InChIInChI=1S/C12H16N6O/c1-17-12-9(6-16-17)11(14-8-15-12)13-7-10(19)18-4-2-3-5-18/h6,8H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyFFXXZEKJADPRHN-UHFFFAOYSA-N
XLogP0.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone (CID 47139231) is 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone is Cn1ncc2c(NCC(=O)N3CCCC3)ncnc21.
What is the InChIKey of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is FFXXZEKJADPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-17-12-9(6-16-17)11(14-8-15-12)13-7-10(19)18-4-2-3-5-18/h6,8H,2-5,7H2,1H3,(H,13,14,15).
What are the key properties of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone?
2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 260.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 47139231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).