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

C31H34FN7O — CID 172533332

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCCCC5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C31H34FN7O/c1-21-7-5-8-22-12-15-34-29(28(21)22)39(24-9-6-14-33-20-24)30(40)25-11-10-23(19-26(25)32)36-31-35-16-13-27(37-31)38-17-3-2-4-18-38/h5,7-8,10-13,15-16,19,24,33H,2-4,6,9,14,17-18,20H2,1H3,(H,35,36,37)/t24-/m1/s1
InChIKeyNDNVAZVDSRFLOH-XMMPIXPASA-N
MW539.66 g/mol
LogP5.61
Rot. Bonds6

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

2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 172533332) has the molecular formula C31H34FN7O and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
PubChem CID172533332
Molecular FormulaC31H34FN7O
Molecular Weight539.66 g/mol
Exact Mass539.28
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCCCC5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C31H34FN7O/c1-21-7-5-8-22-12-15-34-29(28(21)22)39(24-9-6-14-33-20-24)30(40)25-11-10-23(19-26(25)32)36-31-35-16-13-27(37-31)38-17-3-2-4-18-38/h5,7-8,10-13,15-16,19,24,33H,2-4,6,9,14,17-18,20H2,1H3,(H,35,36,37)/t24-/m1/s1
InChIKeyNDNVAZVDSRFLOH-XMMPIXPASA-N
XLogP5.61
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide (CID 172533332) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCCCC5)n4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is NDNVAZVDSRFLOH-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34FN7O/c1-21-7-5-8-22-12-15-34-29(28(21)22)39(24-9-6-14-33-20-24)30(40)25-11-10-23(19-26(25)32)36-31-35-16-13-27(37-31)38-17-3-2-4-18-38/h5,7-8,10-13,15-16,19,24,33H,2-4,6,9,14,17-18,20H2,1H3,(H,35,36,37)/t24-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 539.66 g/mol, XLogP of 5.61, 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-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 172533332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).