4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C23H18FIN6O — CID 89007559

IUPAC4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(OCI)c1-c1ccccc1
InChIInChI=1S/C23H18FIN6O/c1-13(30-23-17(10-26)22(27)28-12-29-23)20-19(14-5-3-2-4-6-14)21(32-11-25)16-9-15(24)7-8-18(16)31-20/h2-9,12-13H,11H2,1H3,(H3,27,28,29,30)/t13-/m1/s1
InChIKeyMXQOSBTZFYCLGH-CYBMUJFWSA-N
MW540.34 g/mol
LogP5.23
Rot. Bonds6

About 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 89007559) has the molecular formula C23H18FIN6O and a molecular weight of 540.34 g/mol. Its IUPAC name is 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID89007559
Molecular FormulaC23H18FIN6O
Molecular Weight540.34 g/mol
Exact Mass540.06
IUPAC Name4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(OCI)c1-c1ccccc1
InChIInChI=1S/C23H18FIN6O/c1-13(30-23-17(10-26)22(27)28-12-29-23)20-19(14-5-3-2-4-6-14)21(32-11-25)16-9-15(24)7-8-18(16)31-20/h2-9,12-13H,11H2,1H3,(H3,27,28,29,30)/t13-/m1/s1
InChIKeyMXQOSBTZFYCLGH-CYBMUJFWSA-N
XLogP5.23
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.34
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 89007559) is 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(OCI)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MXQOSBTZFYCLGH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18FIN6O/c1-13(30-23-17(10-26)22(27)28-12-29-23)20-19(14-5-3-2-4-6-14)21(32-11-25)16-9-15(24)7-8-18(16)31-20/h2-9,12-13H,11H2,1H3,(H3,27,28,29,30)/t13-/m1/s1.
What are the key properties of 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 540.34 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).