5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione

C16H16F2N6O2 — CID 170606713

IUPAC5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)CN(c2ccnc3nn(-c4c[nH]c(=O)[nH]c4=O)cc23)CC1(F)F
InChIInChI=1S/C16H16F2N6O2/c1-15(2)7-23(8-16(15,17)18)10-3-4-19-12-9(10)6-24(22-12)11-5-20-14(26)21-13(11)25/h3-6H,7-8H2,1-2H3,(H2,20,21,25,26)
InChIKeyRDUYIBBIYSSXPB-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.28
Rot. Bonds2

About 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione

5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170606713) has the molecular formula C16H16F2N6O2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID170606713
Molecular FormulaC16H16F2N6O2
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)CN(c2ccnc3nn(-c4c[nH]c(=O)[nH]c4=O)cc23)CC1(F)F
InChIInChI=1S/C16H16F2N6O2/c1-15(2)7-23(8-16(15,17)18)10-3-4-19-12-9(10)6-24(22-12)11-5-20-14(26)21-13(11)25/h3-6H,7-8H2,1-2H3,(H2,20,21,25,26)
InChIKeyRDUYIBBIYSSXPB-UHFFFAOYSA-N
XLogP1.28
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione (CID 170606713) is 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione is CC1(C)CN(c2ccnc3nn(-c4c[nH]c(=O)[nH]c4=O)cc23)CC1(F)F.
What is the InChIKey of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is RDUYIBBIYSSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2/c1-15(2)7-23(8-16(15,17)18)10-3-4-19-12-9(10)6-24(22-12)11-5-20-14(26)21-13(11)25/h3-6H,7-8H2,1-2H3,(H2,20,21,25,26).
What are the key properties of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 362.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170606713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).