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

C30H30FN7O2 — CID 172532156

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCC(=O)C5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C30H30FN7O2/c1-19-4-2-5-20-9-13-33-28(27(19)20)38(22-6-3-12-32-17-22)29(40)24-8-7-21(16-25(24)31)35-30-34-14-10-26(36-30)37-15-11-23(39)18-37/h2,4-5,7-10,13-14,16,22,32H,3,6,11-12,15,17-18H2,1H3,(H,34,35,36)/t22-/m1/s1
InChIKeyLGWXIZNBGAXJKN-JOCHJYFZSA-N
MW539.62 g/mol
LogP4.39
Rot. Bonds6

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

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532156) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532156
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCC(=O)C5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C30H30FN7O2/c1-19-4-2-5-20-9-13-33-28(27(19)20)38(22-6-3-12-32-17-22)29(40)24-8-7-21(16-25(24)31)35-30-34-14-10-26(36-30)37-15-11-23(39)18-37/h2,4-5,7-10,13-14,16,22,32H,3,6,11-12,15,17-18H2,1H3,(H,34,35,36)/t22-/m1/s1
InChIKeyLGWXIZNBGAXJKN-JOCHJYFZSA-N
XLogP4.39
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-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-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)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
CID 172533281
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)-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-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
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-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 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) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCC(=O)C5)n4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is LGWXIZNBGAXJKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-19-4-2-5-20-9-13-33-28(27(19)20)38(22-6-3-12-32-17-22)29(40)24-8-7-21(16-25(24)31)35-30-34-14-10-26(36-30)37-15-11-23(39)18-37/h2,4-5,7-10,13-14,16,22,32H,3,6,11-12,15,17-18H2,1H3,(H,34,35,36)/t22-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 539.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).