1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine

C29H26N4O2S — CID 56602592

IUPAC1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc3nc(-c4ccc(C5(N)CCC5)cc4)c(-c4ccccc4)cn23)cc1
InChIInChI=1S/C29H26N4O2S/c1-36(34,35)24-14-10-21(11-15-24)26-18-31-28-32-27(25(19-33(26)28)20-6-3-2-4-7-20)22-8-12-23(13-9-22)29(30)16-5-17-29/h2-4,6-15,18-19H,5,16-17,30H2,1H3
InChIKeyQRRGPHZRZCEJJX-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.47
Rot. Bonds5

About 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine

1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine (PubChem CID 56602592) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine
PubChem CID56602592
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc3nc(-c4ccc(C5(N)CCC5)cc4)c(-c4ccccc4)cn23)cc1
InChIInChI=1S/C29H26N4O2S/c1-36(34,35)24-14-10-21(11-15-24)26-18-31-28-32-27(25(19-33(26)28)20-6-3-2-4-7-20)22-8-12-23(13-9-22)29(30)16-5-17-29/h2-4,6-15,18-19H,5,16-17,30H2,1H3
InChIKeyQRRGPHZRZCEJJX-UHFFFAOYSA-N
XLogP5.47
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine (CID 56602592) is 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine is CS(=O)(=O)c1ccc(-c2cnc3nc(-c4ccc(C5(N)CCC5)cc4)c(-c4ccccc4)cn23)cc1.
What is the InChIKey of 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine?
The InChIKey is QRRGPHZRZCEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-36(34,35)24-14-10-21(11-15-24)26-18-31-28-32-27(25(19-33(26)28)20-6-3-2-4-7-20)22-8-12-23(13-9-22)29(30)16-5-17-29/h2-4,6-15,18-19H,5,16-17,30H2,1H3.
What are the key properties of 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine?
1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine has a molecular weight of 494.62 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylsulfonylphenyl)-6-phenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 56602592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).