3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one

C19H20ClFN8O — CID 175618901

IUPAC3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(CN(C)c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C)NC
InChIInChI=1S/C19H20ClFN8O/c1-9(22-2)8-27(3)19-23-17-13(18(30)28(19)4)15(24-25-17)10-6-7-11-12(14(10)21)16(20)29(5)26-11/h6-7,22H,1,8H2,2-5H3,(H,24,25)
InChIKeyJKSNUEXYDBYHBS-UHFFFAOYSA-N
MW430.88 g/mol
LogP2.17
Rot. Bonds5

About 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175618901) has the molecular formula C19H20ClFN8O and a molecular weight of 430.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID175618901
Molecular FormulaC19H20ClFN8O
Molecular Weight430.88 g/mol
Exact Mass430.14
IUPAC Name3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(CN(C)c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C)NC
InChIInChI=1S/C19H20ClFN8O/c1-9(22-2)8-27(3)19-23-17-13(18(30)28(19)4)15(24-25-17)10-6-7-11-12(14(10)21)16(20)29(5)26-11/h6-7,22H,1,8H2,2-5H3,(H,24,25)
InChIKeyJKSNUEXYDBYHBS-UHFFFAOYSA-N
XLogP2.17
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 175618901) is 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one is C=C(CN(C)c1nc2n[nH]c(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C)NC.
What is the InChIKey of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JKSNUEXYDBYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN8O/c1-9(22-2)8-27(3)19-23-17-13(18(30)28(19)4)15(24-25-17)10-6-7-11-12(14(10)21)16(20)29(5)26-11/h6-7,22H,1,8H2,2-5H3,(H,24,25).
What are the key properties of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 430.88 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175618901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).