5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one

C24H20FN5O — CID 86272385

IUPAC5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ccnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20FN5O/c1-2-18(28-19-12-14-27-22-16(19)11-13-26-22)23-29-20-10-6-9-17(25)21(20)24(31)30(23)15-7-4-3-5-8-15/h3-14,18H,2H2,1H3,(H2,26,27,28)/t18-/m0/s1
InChIKeyMWZRKOLMEVHUCV-SFHVURJKSA-N
MW413.46 g/mol
LogP4.96
Rot. Bonds5

About 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one

5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one (PubChem CID 86272385) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
PubChem CID86272385
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ccnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20FN5O/c1-2-18(28-19-12-14-27-22-16(19)11-13-26-22)23-29-20-10-6-9-17(25)21(20)24(31)30(23)15-7-4-3-5-8-15/h3-14,18H,2H2,1H3,(H2,26,27,28)/t18-/m0/s1
InChIKeyMWZRKOLMEVHUCV-SFHVURJKSA-N
XLogP4.96
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one (CID 86272385) is 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ccnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one?
The InChIKey is MWZRKOLMEVHUCV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-2-18(28-19-12-14-27-22-16(19)11-13-26-22)23-29-20-10-6-9-17(25)21(20)24(31)30(23)15-7-4-3-5-8-15/h3-14,18H,2H2,1H3,(H2,26,27,28)/t18-/m0/s1.
What are the key properties of 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one?
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one has a molecular weight of 413.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 86272385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).