2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C29H21F3N6O — CID 71273619

IUPAC2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C29H21F3N6O/c1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23/h3-12,14-17H,1-2H3,(H,35,36,37)/t17-/m0/s1
InChIKeyHQZSPWPRAXTBAS-KRWDZBQOSA-N
MW526.52 g/mol
LogP6.21
Rot. Bonds5

About 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71273619) has the molecular formula C29H21F3N6O and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71273619
Molecular FormulaC29H21F3N6O
Molecular Weight526.52 g/mol
Exact Mass526.17
IUPAC Name2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C29H21F3N6O/c1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23/h3-12,14-17H,1-2H3,(H,35,36,37)/t17-/m0/s1
InChIKeyHQZSPWPRAXTBAS-KRWDZBQOSA-N
XLogP6.21
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71273619) is 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HQZSPWPRAXTBAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H21F3N6O/c1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23/h3-12,14-17H,1-2H3,(H,35,36,37)/t17-/m0/s1.
What are the key properties of 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 526.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71273619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).