3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one

C20H15ClFN7O — CID 90064275

IUPAC3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2ncc(Cl)n2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15ClFN7O/c1-11(27-19-17-13(22)8-24-18(17)25-10-26-19)14-7-16-23-9-15(21)29(16)20(30)28(14)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyBNJHSMQHAINHEN-NSHDSACASA-N
MW423.84 g/mol
LogP3.72
Rot. Bonds4

About 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one

3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one (PubChem CID 90064275) has the molecular formula C20H15ClFN7O and a molecular weight of 423.84 g/mol. Its IUPAC name is 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
PubChem CID90064275
Molecular FormulaC20H15ClFN7O
Molecular Weight423.84 g/mol
Exact Mass423.10
IUPAC Name3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2ncc(Cl)n2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H15ClFN7O/c1-11(27-19-17-13(22)8-24-18(17)25-10-26-19)14-7-16-23-9-15(21)29(16)20(30)28(14)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyBNJHSMQHAINHEN-NSHDSACASA-N
XLogP3.72
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one with MolForge

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Related Compounds

3-chloro-7-[1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 123549330
7-(1-aminoethyl)-3-chloro-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 90026120
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
magnesium;carbanide;3-chloro-7-(1-hydroxyethyl)-6-phenylimidazo[1,2-c]pyrimidin-5-one;3-chloro-5-oxo-6-phenylimidazo[1,2-c]pyrimidine-7-carbaldehyde;bromide
CID 158474540
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044076
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one (CID 90064275) is 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2ncc(Cl)n2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
The InChIKey is BNJHSMQHAINHEN-NSHDSACASA-N. The full InChI is InChI=1S/C20H15ClFN7O/c1-11(27-19-17-13(22)8-24-18(17)25-10-26-19)14-7-16-23-9-15(21)29(16)20(30)28(14)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,25,26,27)/t11-/m0/s1.
What are the key properties of 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one?
3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one has a molecular weight of 423.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 90064275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).