5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C23H16ClFN6O — CID 171527021

IUPAC5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2ncc(-c3ccc4ncnc(N5CCc6cc(F)c(Cl)cc65)c4c3)cc2c1=O
InChIInChI=1S/C23H16ClFN6O/c1-30-23(32)16-7-14(10-26-21(16)29-30)12-2-3-19-15(6-12)22(28-11-27-19)31-5-4-13-8-18(25)17(24)9-20(13)31/h2-3,6-11H,4-5H2,1H3,(H,26,29)
InChIKeyKBXIMJHQRYUGSQ-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.36
Rot. Bonds2

About 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 171527021) has the molecular formula C23H16ClFN6O and a molecular weight of 446.87 g/mol. Its IUPAC name is 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID171527021
Molecular FormulaC23H16ClFN6O
Molecular Weight446.87 g/mol
Exact Mass446.11
IUPAC Name5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2ncc(-c3ccc4ncnc(N5CCc6cc(F)c(Cl)cc65)c4c3)cc2c1=O
InChIInChI=1S/C23H16ClFN6O/c1-30-23(32)16-7-14(10-26-21(16)29-30)12-2-3-19-15(6-12)22(28-11-27-19)31-5-4-13-8-18(25)17(24)9-20(13)31/h2-3,6-11H,4-5H2,1H3,(H,26,29)
InChIKeyKBXIMJHQRYUGSQ-UHFFFAOYSA-N
XLogP4.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 171527021) is 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2ncc(-c3ccc4ncnc(N5CCc6cc(F)c(Cl)cc65)c4c3)cc2c1=O.
What is the InChIKey of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is KBXIMJHQRYUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O/c1-30-23(32)16-7-14(10-26-21(16)29-30)12-2-3-19-15(6-12)22(28-11-27-19)31-5-4-13-8-18(25)17(24)9-20(13)31/h2-3,6-11H,4-5H2,1H3,(H,26,29).
What are the key properties of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 446.87 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 171527021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).