4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C23H20FN7O — CID 118729951

IUPAC4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H20FN7O/c1-13(30-23-16(10-25)22(26)28-12-29-23)21-20(19-5-3-4-8-27-19)17(11-32-2)15-9-14(24)6-7-18(15)31-21/h3-9,12-13H,11H2,1-2H3,(H3,26,28,29,30)/t13-/m0/s1
InChIKeyRQESIDXKZMPXML-ZDUSSCGKSA-N
MW429.46 g/mol
LogP4.00
Rot. Bonds6

About 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118729951) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118729951
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H20FN7O/c1-13(30-23-16(10-25)22(26)28-12-29-23)21-20(19-5-3-4-8-27-19)17(11-32-2)15-9-14(24)6-7-18(15)31-21/h3-9,12-13H,11H2,1-2H3,(H3,26,28,29,30)/t13-/m0/s1
InChIKeyRQESIDXKZMPXML-ZDUSSCGKSA-N
XLogP4.00
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
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-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118729951) is 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is COCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is RQESIDXKZMPXML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-13(30-23-16(10-25)22(26)28-12-29-23)21-20(19-5-3-4-8-27-19)17(11-32-2)15-9-14(24)6-7-18(15)31-21/h3-9,12-13H,11H2,1-2H3,(H3,26,28,29,30)/t13-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[6-fluoro-4-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 429.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 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-(methoxymethyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118729951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).