5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one

C20H18ClFN6O — CID 146299094

IUPAC5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2n[nH]c(N)c12
InChIInChI=1S/C20H18ClFN6O/c1-9(2)17-15(25-14-5-6-24-19-16(14)18(23)27-28-19)8-12(20(29)26-17)11-7-10(21)3-4-13(11)22/h3-9H,1-2H3,(H,26,29)(H4,23,24,25,27,28)
InChIKeyVHDGFLDAXYBJDE-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.55
Rot. Bonds4

About 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one

5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 146299094) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one
PubChem CID146299094
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2n[nH]c(N)c12
InChIInChI=1S/C20H18ClFN6O/c1-9(2)17-15(25-14-5-6-24-19-16(14)18(23)27-28-19)8-12(20(29)26-17)11-7-10(21)3-4-13(11)22/h3-9H,1-2H3,(H,26,29)(H4,23,24,25,27,28)
InChIKeyVHDGFLDAXYBJDE-UHFFFAOYSA-N
XLogP4.55
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one (CID 146299094) is 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2n[nH]c(N)c12.
What is the InChIKey of 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is VHDGFLDAXYBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-9(2)17-15(25-14-5-6-24-19-16(14)18(23)27-28-19)8-12(20(29)26-17)11-7-10(21)3-4-13(11)22/h3-9H,1-2H3,(H,26,29)(H4,23,24,25,27,28).
What are the key properties of 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one?
5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 412.86 g/mol, XLogP of 4.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)amino]-3-(5-chloro-2-fluorophenyl)-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 146299094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).