5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide

C33H27FN6O2 — CID 140921266

IUPAC5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2cc(N=C(c3ccccc3)c3ccccc3)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c(C)n1
InChIInChI=1S/C33H27FN6O2/c1-19-25(17-37-31(38-19)33(42)35-2)22-13-23-15-29(40-32(41)24-16-27(24)34)36-18-26(23)28(14-22)39-30(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,17-18,24,27H,16H2,1-2H3,(H,35,42)(H,36,40,41)/t24-,27+/m1/s1
InChIKeyBDCLIJHWFMAJNH-SQHAQQRYSA-N
MW558.62 g/mol
LogP5.83
Rot. Bonds7

About 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide

5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide (PubChem CID 140921266) has the molecular formula C33H27FN6O2 and a molecular weight of 558.62 g/mol. Its IUPAC name is 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide
PubChem CID140921266
Molecular FormulaC33H27FN6O2
Molecular Weight558.62 g/mol
Exact Mass558.22
IUPAC Name5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2cc(N=C(c3ccccc3)c3ccccc3)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c(C)n1
InChIInChI=1S/C33H27FN6O2/c1-19-25(17-37-31(38-19)33(42)35-2)22-13-23-15-29(40-32(41)24-16-27(24)34)36-18-26(23)28(14-22)39-30(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,17-18,24,27H,16H2,1-2H3,(H,35,42)(H,36,40,41)/t24-,27+/m1/s1
InChIKeyBDCLIJHWFMAJNH-SQHAQQRYSA-N
XLogP5.83
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide (CID 140921266) is 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide is CNC(=O)c1ncc(-c2cc(N=C(c3ccccc3)c3ccccc3)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c(C)n1.
What is the InChIKey of 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide?
The InChIKey is BDCLIJHWFMAJNH-SQHAQQRYSA-N. The full InChI is InChI=1S/C33H27FN6O2/c1-19-25(17-37-31(38-19)33(42)35-2)22-13-23-15-29(40-32(41)24-16-27(24)34)36-18-26(23)28(14-22)39-30(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,17-18,24,27H,16H2,1-2H3,(H,35,42)(H,36,40,41)/t24-,27+/m1/s1.
What are the key properties of 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide?
5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(benzhydrylideneamino)-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 140921266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).