2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide

C31H29FN7O2+ — CID 172532378

IUPAC2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2cc[nH+]c(N(C(=O)c3ccc(Nc4nccc(-n5ccc(=O)cc5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C31H28FN7O2/c1-20-4-2-5-21-9-14-34-29(28(20)21)39(23-6-3-13-33-19-23)30(41)25-8-7-22(18-26(25)32)36-31-35-15-10-27(37-31)38-16-11-24(40)12-17-38/h2,4-5,7-12,14-18,23,33H,3,6,13,19H2,1H3,(H,35,36,37)/p+1/t23-/m1/s1
InChIKeyINLXPZDWHXWZGM-HSZRJFAPSA-O
MW550.62 g/mol
LogP4.18
Rot. Bonds6

About 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532378) has the molecular formula C31H29FN7O2+ and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532378
Molecular FormulaC31H29FN7O2+
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC Name2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2cc[nH+]c(N(C(=O)c3ccc(Nc4nccc(-n5ccc(=O)cc5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C31H28FN7O2/c1-20-4-2-5-21-9-14-34-29(28(20)21)39(23-6-3-13-33-19-23)30(41)25-8-7-22(18-26(25)32)36-31-35-15-10-27(37-31)38-16-11-24(40)12-17-38/h2,4-5,7-12,14-18,23,33H,3,6,13,19H2,1H3,(H,35,36,37)/p+1/t23-/m1/s1
InChIKeyINLXPZDWHXWZGM-HSZRJFAPSA-O
XLogP4.18
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 172533332
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532156
2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532229
2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532262
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
CID 172533281
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532846
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide (CID 172532378) is 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2cc[nH+]c(N(C(=O)c3ccc(Nc4nccc(-n5ccc(=O)cc5)n4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is INLXPZDWHXWZGM-HSZRJFAPSA-O. The full InChI is InChI=1S/C31H28FN7O2/c1-20-4-2-5-21-9-14-34-29(28(20)21)39(23-6-3-13-33-19-23)30(41)25-8-7-22(18-26(25)32)36-31-35-15-10-27(37-31)38-16-11-24(40)12-17-38/h2,4-5,7-12,14-18,23,33H,3,6,13,19H2,1H3,(H,35,36,37)/p+1/t23-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 550.62 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).