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

C22H14ClFN6 — CID 166637883

IUPAC4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline
SMILESFc1cc2c(cc1Cl)N(c1ncnc3ccc(-c4cnc5[nH]ncc5c4)cc13)CC2
InChIInChI=1S/C22H14ClFN6/c23-17-8-20-13(7-18(17)24)3-4-30(20)22-16-6-12(1-2-19(16)26-11-27-22)14-5-15-10-28-29-21(15)25-9-14/h1-2,5-11H,3-4H2,(H,25,28,29)
InChIKeyIVOWLGAXEMOMBY-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.05
Rot. Bonds2

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

4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline (PubChem CID 166637883) has the molecular formula C22H14ClFN6 and a molecular weight of 416.85 g/mol. Its IUPAC name is 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline.

Molecular Properties

Compound Name4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline
PubChem CID166637883
Molecular FormulaC22H14ClFN6
Molecular Weight416.85 g/mol
Exact Mass416.10
IUPAC Name4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline
SMILESFc1cc2c(cc1Cl)N(c1ncnc3ccc(-c4cnc5[nH]ncc5c4)cc13)CC2
InChIInChI=1S/C22H14ClFN6/c23-17-8-20-13(7-18(17)24)3-4-30(20)22-16-6-12(1-2-19(16)26-11-27-22)14-5-15-10-28-29-21(15)25-9-14/h1-2,5-11H,3-4H2,(H,25,28,29)
InChIKeyIVOWLGAXEMOMBY-UHFFFAOYSA-N
XLogP5.05
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline?
The IUPAC name of 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline (CID 166637883) is 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline.
What is the SMILES notation for 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline?
The canonical SMILES for 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline is Fc1cc2c(cc1Cl)N(c1ncnc3ccc(-c4cnc5[nH]ncc5c4)cc13)CC2.
What is the InChIKey of 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline?
The InChIKey is IVOWLGAXEMOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6/c23-17-8-20-13(7-18(17)24)3-4-30(20)22-16-6-12(1-2-19(16)26-11-27-22)14-5-15-10-28-29-21(15)25-9-14/h1-2,5-11H,3-4H2,(H,25,28,29).
What are the key properties of 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline?
4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline has a molecular weight of 416.85 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline is sourced from PubChem (CID 166637883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).