2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

C31H23FN6O — CID 59420939

IUPAC2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESO=C(NCc1ccccn1)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F
InChIInChI=1S/C31H23FN6O/c32-26-15-20(6-8-25(26)29(39)35-17-24-5-1-2-12-33-24)22-16-36-30-37-18-28(38(30)19-22)31(10-11-31)23-7-9-27-21(14-23)4-3-13-34-27/h1-9,12-16,18-19H,10-11,17H2,(H,35,39)
InChIKeyCGQQMXBDSIQQKG-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.49
Rot. Bonds6

About 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (PubChem CID 59420939) has the molecular formula C31H23FN6O and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
PubChem CID59420939
Molecular FormulaC31H23FN6O
Molecular Weight514.56 g/mol
Exact Mass514.19
IUPAC Name2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESO=C(NCc1ccccn1)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F
InChIInChI=1S/C31H23FN6O/c32-26-15-20(6-8-25(26)29(39)35-17-24-5-1-2-12-33-24)22-16-36-30-37-18-28(38(30)19-22)31(10-11-31)23-7-9-27-21(14-23)4-3-13-34-27/h1-9,12-16,18-19H,10-11,17H2,(H,35,39)
InChIKeyCGQQMXBDSIQQKG-UHFFFAOYSA-N
XLogP5.49
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (CID 59420939) is 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is O=C(NCc1ccccn1)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F.
What is the InChIKey of 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The InChIKey is CGQQMXBDSIQQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN6O/c32-26-15-20(6-8-25(26)29(39)35-17-24-5-1-2-12-33-24)22-16-36-30-37-18-28(38(30)19-22)31(10-11-31)23-7-9-27-21(14-23)4-3-13-34-27/h1-9,12-16,18-19H,10-11,17H2,(H,35,39).
What are the key properties of 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 514.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(pyridin-2-ylmethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 59420939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).