2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

C31H27F2N5O2 — CID 25145235

IUPAC2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESO=C(NC1CCC(O)CC1)c1cc(F)c(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F
InChIInChI=1S/C31H27F2N5O2/c32-25-14-24(29(40)37-21-4-6-22(39)7-5-21)26(33)13-23(25)19-15-35-30-36-16-28(38(30)17-19)31(9-10-31)20-3-8-27-18(12-20)2-1-11-34-27/h1-3,8,11-17,21-22,39H,4-7,9-10H2,(H,37,40)
InChIKeyDYUSDUFIQGBLDZ-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.34
Rot. Bonds5

About 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (PubChem CID 25145235) has the molecular formula C31H27F2N5O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
PubChem CID25145235
Molecular FormulaC31H27F2N5O2
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESO=C(NC1CCC(O)CC1)c1cc(F)c(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F
InChIInChI=1S/C31H27F2N5O2/c32-25-14-24(29(40)37-21-4-6-22(39)7-5-21)26(33)13-23(25)19-15-35-30-36-16-28(38(30)17-19)31(9-10-31)20-3-8-27-18(12-20)2-1-11-34-27/h1-3,8,11-17,21-22,39H,4-7,9-10H2,(H,37,40)
InChIKeyDYUSDUFIQGBLDZ-UHFFFAOYSA-N
XLogP5.34
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (CID 25145235) is 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is O=C(NC1CCC(O)CC1)c1cc(F)c(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F.
What is the InChIKey of 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The InChIKey is DYUSDUFIQGBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O2/c32-25-14-24(29(40)37-21-4-6-22(39)7-5-21)26(33)13-23(25)19-15-35-30-36-16-28(38(30)17-19)31(9-10-31)20-3-8-27-18(12-20)2-1-11-34-27/h1-3,8,11-17,21-22,39H,4-7,9-10H2,(H,37,40).
What are the key properties of 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 539.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 25145235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).