4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

C22H15ClF2N6O — CID 57398563

IUPAC4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21
InChIInChI=1S/C22H15ClF2N6O/c1-30-21-16(9-28-30)22(27-11-26-21)31(14-4-2-3-13(23)8-14)10-12-7-18(32)29-20-15(12)5-6-17(24)19(20)25/h2-9,11H,10H2,1H3,(H,29,32)
InChIKeyFVSIJTPSJWTFGY-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.47
Rot. Bonds4

About 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 57398563) has the molecular formula C22H15ClF2N6O and a molecular weight of 452.85 g/mol. Its IUPAC name is 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID57398563
Molecular FormulaC22H15ClF2N6O
Molecular Weight452.85 g/mol
Exact Mass452.10
IUPAC Name4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21
InChIInChI=1S/C22H15ClF2N6O/c1-30-21-16(9-28-30)22(27-11-26-21)31(14-4-2-3-13(23)8-14)10-12-7-18(32)29-20-15(12)5-6-17(24)19(20)25/h2-9,11H,10H2,1H3,(H,29,32)
InChIKeyFVSIJTPSJWTFGY-UHFFFAOYSA-N
XLogP4.47
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 57398563) is 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is Cn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21.
What is the InChIKey of 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is FVSIJTPSJWTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6O/c1-30-21-16(9-28-30)22(27-11-26-21)31(14-4-2-3-13(23)8-14)10-12-7-18(32)29-20-15(12)5-6-17(24)19(20)25/h2-9,11H,10H2,1H3,(H,29,32).
What are the key properties of 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 452.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 57398563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).