1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one

C21H19N7O — CID 66555769

IUPAC1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one
SMILESCc1[nH]nc2ncc(-c3cncc(Nc4cccc(N5CCCC5=O)c4)n3)cc12
InChIInChI=1S/C21H19N7O/c1-13-17-8-14(10-23-21(17)27-26-13)18-11-22-12-19(25-18)24-15-4-2-5-16(9-15)28-7-3-6-20(28)29/h2,4-5,8-12H,3,6-7H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyXKCMHXCLEFRDQB-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.59
Rot. Bonds4

About 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one

1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one (PubChem CID 66555769) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one
PubChem CID66555769
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one
SMILESCc1[nH]nc2ncc(-c3cncc(Nc4cccc(N5CCCC5=O)c4)n3)cc12
InChIInChI=1S/C21H19N7O/c1-13-17-8-14(10-23-21(17)27-26-13)18-11-22-12-19(25-18)24-15-4-2-5-16(9-15)28-7-3-6-20(28)29/h2,4-5,8-12H,3,6-7H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyXKCMHXCLEFRDQB-UHFFFAOYSA-N
XLogP3.59
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one (CID 66555769) is 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one is Cc1[nH]nc2ncc(-c3cncc(Nc4cccc(N5CCCC5=O)c4)n3)cc12.
What is the InChIKey of 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one?
The InChIKey is XKCMHXCLEFRDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-13-17-8-14(10-23-21(17)27-26-13)18-11-22-12-19(25-18)24-15-4-2-5-16(9-15)28-7-3-6-20(28)29/h2,4-5,8-12H,3,6-7H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one?
1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one has a molecular weight of 385.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]amino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 66555769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).