2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile

C24H21FN6O — CID 137476621

IUPAC2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1c([C@H](C)Nc2nc(N)nc(C)c2C#N)cc2cccc(F)c2c1=O
InChIInChI=1S/C24H21FN6O/c1-13-7-4-5-10-19(13)31-20(11-16-8-6-9-18(25)21(16)23(31)32)15(3)28-22-17(12-26)14(2)29-24(27)30-22/h4-11,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1
InChIKeyNJVMVFYCRCPOCH-HNNXBMFYSA-N
MW428.47 g/mol
LogP4.16
Rot. Bonds4

About 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 137476621) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
PubChem CID137476621
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1c([C@H](C)Nc2nc(N)nc(C)c2C#N)cc2cccc(F)c2c1=O
InChIInChI=1S/C24H21FN6O/c1-13-7-4-5-10-19(13)31-20(11-16-8-6-9-18(25)21(16)23(31)32)15(3)28-22-17(12-26)14(2)29-24(27)30-22/h4-11,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1
InChIKeyNJVMVFYCRCPOCH-HNNXBMFYSA-N
XLogP4.16
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 137476621) is 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc(C)c2C#N)cc2cccc(F)c2c1=O.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is NJVMVFYCRCPOCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-13-7-4-5-10-19(13)31-20(11-16-8-6-9-18(25)21(16)23(31)32)15(3)28-22-17(12-26)14(2)29-24(27)30-22/h4-11,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 428.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 137476621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).