5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one

C25H20F4N6O — CID 86272148

IUPAC5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C25H20F4N6O/c1-2-18(33-22-16-9-10-30-21(16)31-13-32-22)23-34-19-8-4-7-17(26)20(19)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29/h3-11,13,18H,2,12H2,1H3,(H2,30,31,32,33)/t18-/m0/s1
InChIKeyCNJDAMCEZCFZDI-SFHVURJKSA-N
MW496.47 g/mol
LogP5.46
Rot. Bonds6

About 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one

5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one (PubChem CID 86272148) has the molecular formula C25H20F4N6O and a molecular weight of 496.47 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one
PubChem CID86272148
Molecular FormulaC25H20F4N6O
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C25H20F4N6O/c1-2-18(33-22-16-9-10-30-21(16)31-13-32-22)23-34-19-8-4-7-17(26)20(19)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29/h3-11,13,18H,2,12H2,1H3,(H2,30,31,32,33)/t18-/m0/s1
InChIKeyCNJDAMCEZCFZDI-SFHVURJKSA-N
XLogP5.46
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one (CID 86272148) is 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one is CC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.
What is the InChIKey of 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one?
The InChIKey is CNJDAMCEZCFZDI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20F4N6O/c1-2-18(33-22-16-9-10-30-21(16)31-13-32-22)23-34-19-8-4-7-17(26)20(19)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29/h3-11,13,18H,2,12H2,1H3,(H2,30,31,32,33)/t18-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one?
5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one has a molecular weight of 496.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 86272148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).