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

C23H19FN6O — CID 147972305

IUPAC5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2c1CC=N2)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H19FN6O/c1-2-17(28-21-15-11-12-25-20(15)26-13-27-21)22-29-18-10-6-9-16(24)19(18)23(31)30(22)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyIROVKHMTWFNLGI-KRWDZBQOSA-N
MW414.44 g/mol
LogP4.14
Rot. Bonds5

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

5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one (PubChem CID 147972305) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
PubChem CID147972305
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2c1CC=N2)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H19FN6O/c1-2-17(28-21-15-11-12-25-20(15)26-13-27-21)22-29-18-10-6-9-16(24)19(18)23(31)30(22)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyIROVKHMTWFNLGI-KRWDZBQOSA-N
XLogP4.14
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
2-[(1S)-1-[[6-amino-5-(2,3-dimethyl-1,3-dihydro-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 163892516
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
2-[1-[[2-amino-5-(5-amino-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123368460
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
CID 160967780
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 90277251

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one (CID 147972305) is 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ncnc2c1CC=N2)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one?
The InChIKey is IROVKHMTWFNLGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-2-17(28-21-15-11-12-25-20(15)26-13-27-21)22-29-18-10-6-9-16(24)19(18)23(31)30(22)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one?
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one has a molecular weight of 414.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 147972305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).