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

C24H21FN6O2S — CID 118729946

IUPAC4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(=O)CCO)c1-c1ccccc1
InChIInChI=1S/C24H21FN6O2S/c1-14(30-24-18(12-26)23(27)28-13-29-24)21-20(15-5-3-2-4-6-15)22(34(33)10-9-32)17-11-16(25)7-8-19(17)31-21/h2-8,11,13-14,32H,9-10H2,1H3,(H3,27,28,29,30)/t14-,34?/m0/s1
InChIKeyJWSCZYMLLWBUPY-NMFPIUAVSA-N
MW476.54 g/mol
LogP3.56
Rot. Bonds7

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

4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118729946) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118729946
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(=O)CCO)c1-c1ccccc1
InChIInChI=1S/C24H21FN6O2S/c1-14(30-24-18(12-26)23(27)28-13-29-24)21-20(15-5-3-2-4-6-15)22(34(33)10-9-32)17-11-16(25)7-8-19(17)31-21/h2-8,11,13-14,32H,9-10H2,1H3,(H3,27,28,29,30)/t14-,34?/m0/s1
InChIKeyJWSCZYMLLWBUPY-NMFPIUAVSA-N
XLogP3.56
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118729946) is 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(=O)CCO)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JWSCZYMLLWBUPY-NMFPIUAVSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-14(30-24-18(12-26)23(27)28-13-29-24)21-20(15-5-3-2-4-6-15)22(34(33)10-9-32)17-11-16(25)7-8-19(17)31-21/h2-8,11,13-14,32H,9-10H2,1H3,(H3,27,28,29,30)/t14-,34?/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 476.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[6-fluoro-4-(2-hydroxyethylsulfinyl)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118729946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).