4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide

C26H25FN6O — CID 138586265

IUPAC4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
SMILESCN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)n2)CC1
InChIInChI=1S/C26H25FN6O/c1-33-10-8-22(9-11-33)30-25-16-28-15-23(31-25)18-2-3-19-14-29-24(13-20(19)12-18)32-26(34)17-4-6-21(27)7-5-17/h2-7,12-16,22H,8-11H2,1H3,(H,30,31)(H,29,32,34)
InChIKeyDUZAAQPQKWXOKL-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.59
Rot. Bonds5

About 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide

4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide (PubChem CID 138586265) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
PubChem CID138586265
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
SMILESCN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)n2)CC1
InChIInChI=1S/C26H25FN6O/c1-33-10-8-22(9-11-33)30-25-16-28-15-23(31-25)18-2-3-19-14-29-24(13-20(19)12-18)32-26(34)17-4-6-21(27)7-5-17/h2-7,12-16,22H,8-11H2,1H3,(H,30,31)(H,29,32,34)
InChIKeyDUZAAQPQKWXOKL-UHFFFAOYSA-N
XLogP4.59
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 142575557
4-fluoro-N-[2-[6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazin-2-yl]-1,6-naphthyridin-7-yl]benzamide
CID 138589444
[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid
CID 138586296
N-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]cyclobutanecarboxamide
CID 138586342
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
4-fluoro-N-[2-[5-(piperidin-4-ylamino)-3-pyridinyl]-1,6-naphthyridin-7-yl]benzamide
CID 138590307
N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575593
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-methylbenzamide
CID 160845626
N-[6-(5-formyl-3-pyridinyl)isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 138586260
N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]acetamide
CID 142575544

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide (CID 138586265) is 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide is CN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)n2)CC1.
What is the InChIKey of 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The InChIKey is DUZAAQPQKWXOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-33-10-8-22(9-11-33)30-25-16-28-15-23(31-25)18-2-3-19-14-29-24(13-20(19)12-18)32-26(34)17-4-6-21(27)7-5-17/h2-7,12-16,22H,8-11H2,1H3,(H,30,31)(H,29,32,34).
What are the key properties of 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide has a molecular weight of 456.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 138586265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).